CAS 60-27-5|CAS 686347-12-6|creatinina|2-imino-1-methylimidazolidin-4-one|2-imino-1-methylimidazolidin-4-one|1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]-4-(ethylamino)-4-piperidinecarbox...

基本信息

化学结构

分子式

C₄H₇N₃O

分子量

113.11788

精确质量

113.05891186

电荷

0

InChI

InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)

InChIKey

DDRJAANPRJIHGJ-UHFFFAOYSA-N

Canonic Smiles

O=C1NC(=N)N(C1)C

Isomeric Smiles

C1(=N)NC(=O)CN1C

计算属性

JChem

LogD (pH = 7.4)

-1.07

LogD (pH = 5.5)

-1.17

Log P

-1.06

可自由旋转的化学键

0

质子供体

2

质子受体

3

里宾斯基五规则

true

Acid pKa

9.33

极化表面积

56.19

极化性

10.74

摩尔折射率

38.81

LOG S

-0.11

数据来源

产品目录

学术数据

588

数据来源

名称和标识

IUPAC传统名

creatinina

别名

2-imino-1-methylimidazolidin-4-one1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]-4-(ethylamino)-4-piperidinecarboxamide Hydrochloride1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]-4-(ethylamino)-4-piperidinecarboxamide Monohydrochloride肌酸酐Otenabant HydrochlorideCP 945598CreatinineCP 945598-012-Imino-1-methylimidazolidin-4-oneCP 945598 HydrochlorideCreatinineKreatinin2-Amino-1-methylimidazolin-4-oneCreatine anhydride1-Methylglycocyamidine2-amino-1,5-dihydro-1-methyl-4H-Imidazol-4-one1-Methylhydantoin-2-imideCreatininecreatininacreatinine1-methylglycocyamidinecreatinine

IUPAC标准名

2-imino-1-methylimidazolidin-4-one

名称和标识

数据登录号

CAS号

默克索引号

MDL号

Beilstein号

EC号

PubChem SID

PubChem CID

KEGG ID

MetaboLights数据库

MTBLS608MTBLS761MTBLS1145MTBLS147MTBLS4187MTBLS2187MTBLS1866MTBLS2267MTBLS675MTBLS2878MTBLS1MTBLS1033MTBLS265MTBLS670MTBLS726MTBLS2967MTBLS750MTBLS172MTBLS292MTBLS77MTBLS405MTBLS682MTBLS121MTBLS619MTBLS690MTBLS242MTBLS2427MTBLS444MTBLS560MTBLS563MTBLS1267MTBLS1987MTBLS360MTBLS1495MTBLS424MTBLS1282MTBLS873MTBLS1221MTBLS152MTBLS2776MTBLS981MTBLS824MTBLS579MTBLS543MTBLS1518MTBLS126MTBLS2145MTBLS249MTBLS1301MTBLS3056MTBLS3306MTBLS400MTBLS2108MTBLS2109MTBLS4495MTBLS138MTBLS361MTBLS3628MTBLS1693MTBLS4046MTBLS720MTBLS794MTBLS881MTBLS417MTBLS161MTBLS696MTBLS127MTBLS201MTBLS301MTBLS219MTBLS2871MTBLS3852MTBLS1219MTBLS135MTBLS205MTBLS349MTBLS591MTBLS745MTBLS623MTBLS2538MTBLS158MTBLS204MTBLS4126MTBLS570MTBLS656MTBLS926MTBLS298MTBLS309MTBLS3786MTBLS1903MTBLS71MTBLS1115MTBLS634MTBLS816MTBLS870MTBLS2887MTBLS356MTBLS2224MTBLS48MTBLS455MTBLS533MTBLS4012MTBLS145MTBLS1572MTBLS275MTBLS802MTBLS2274MTBLS1040MTBLS1051MTBLS1407MTBLS1497MTBLS174MTBLS1906MTBLS2372MTBLS263MTBLS4722MTBLS602MTBLS706MTBLS789MTBLS106MTBLS200MTBLS3854MTBLS630MTBLS93MTBLS2627MTBLS2017MTBLS2052MTBLS2166MTBLS749MTBLS832MTBLS2295MTBLS136MTBLS1541MTBLS186MTBLS353MTBLS264MTBLS442MTBLS23MTBLS2394MTBLS159MTBLS20MTBLS601MTBLS2550MTBLS328MTBLS1679MTBLS432MTBLS376MTBLS2205MTBLS2771MTBLS564MTBLS4967MTBLS841MTBLS627MTBLS1045MTBLS2633MTBLS2081MTBLS440MTBLS179MTBLS2688MTBLS867MTBLS2397MTBLS1122MTBLS1435MTBLS1794MTBLS821MTBLS4579MTBLS46MTBLS1093MTBLS345MTBLS2207MTBLS2215MTBLS2772MTBLS459MTBLS24MTBLS1861MTBLS4856MTBLS680MTBLS2291MTBLS100MTBLS407MTBLS395MTBLS545MTBLS1357MTBLS25MTBLS125MTBLS751MTBLS882MTBLS2336MTBLS2559MTBLS149MTBLS406MTBLS3943MTBLS220MTBLS2159MTBLS540MTBLS640MTBLS123MTBLS3927MTBLS2824

IntEnz数据库

EC 3.5.4.21EC 3.5.2.10

CHEBI ID

CHEBI:14029CHEBI:3910CHEBI:16737CHEBI:23406

UniProt数据库

Q5R5H7P83772Q8K0H1P32400Q8VHL0Q9R0W2Q5R7E4P9WP59Q86VL8Q96FL8O15244Q9XT98Q5I0E9Q8MJI6O02713O89017O70577Q5RFD2P9WP58A7KAU3

NMRShiftDB数据库

10016981

SureChEMBL数据库

SCHEMBL16295SCHEMBL23777915

GeneOntology数据库

GO:0046449GO:0006602GO:0019621GO:0097276GO:0097273

Reactom Database

R-HSA-561054R-HSA-71287R-HSA-434650R-HSA-549279

BRENDA数据库

1.4.3.33.5.2.103.5.4.213.5.4.1

MetaCyc数据库

CREATININE

ACToR数据库

60-27-515231-31-9

VirtualMetabolicHuman数据库

SABIO-RK数据库

HMDB数据库

CHEMBL

Rhea数据库

维基百科标题

KEGG DRUG Database

Reaxys Registry

CompTox数据库

EnzymePortal数据库

数据登录号

化合物性质

安全信息

MSDS下载

下载链接

GHS危险声明

H315-H319-H335

GHS警示性声明

P261-P305+P351+P338-P302+P352-P321-P405-P501A

欧盟危险性物质标志

刺激性 (Xi)

危险公开号

36/37/38

安全公开号

26-37-60

GHS危险品标识

急性毒性（口服，皮肤接触，吸入），类别4

皮肤刺激，类别2

眼刺激，类别2

皮肤过敏，类别1

特定目标器官毒性 -一次接触，类别3

TSCA收录

是

产品相关信息

质检报告

下载链接

纯度

95+%

98%

成盐信息

Free Base

理化性质

熔点

ca 255°C dec.

药理学性质

作用靶点

Others

化合物性质

分子相关蛋白质

暂无数据

点击上传数据

分子图谱

暂无数据

点击上传数据

描述信息

TRC

C781420

CP 945598 is a selective, high affinity CB1 antagonist (Ki values are 0.7 and 0.12 nM in binding and functional assays respectively). Displays low affinity for CB2 receptors (Ki = 7600 nM).

ChEBI

CHEBI:16737

A lactam obtained by formal cyclocondensation of creatine. It is a metabolite of creatine.

描述信息

参考文献

PubChem文献

数据源提供

• Hadcock, et al.: Biochem. Biophys. Res. Commun., 394, 366 (2009)

• Griffith, et al.: J. Med. Chem., 52, 234 (2009)

• Reacts with aromatic aldehydes in a route to derivatives of N-methylphenylalanine: Org. Synth. Coll., 3, 586 (1955):

参考文献

生物活性

PubChem BioAssay

生物活性

化合物信息

ID:119388