CAS 105650-23-5|2-AMINO-1-METHYL-6-PHENYLIMIDAZO[4,5-B]PYRIDINE|1-methyl-6-phenyl-1H-imidazo[4,5-b]pyridin-2-amine|PHIP|PHIP|2-Amino-1-methyl-6-phenylimidazo(4,5-b)pyridine|2-AMINO-1-METHYL-6-PHENYL...

基本信息

化学结构

分子式

C₁₃H₁₂N₄

分子量

224.26118

精确质量

224.1061964

电荷

0

InChI

InChI=1S/C13H12N4/c1-17-11-7-10(9-5-3-2-4-6-9)8-15-12(11)16-13(17)14/h2-8H,1H3,(H2,14,15,16)

InChIKey

UQVKZNNCIHJZLS-UHFFFAOYSA-N

Canonic Smiles

Cn1c(N)nc2c1cc(cn2)c1ccccc1

Isomeric Smiles

Nc1n(c2cc(c3ccccc3)cnc2n1)C

计算属性

JChem

LogD (pH = 7.4)

2.09

LogD (pH = 5.5)

2.07

Log P

2.09

可自由旋转的化学键

1

质子供体

1

质子受体

3

里宾斯基五规则

true

Acid pKa

4.22

极化表面积

56.73

极化性

24.68

摩尔折射率

68.59

LOG S

-3.81

数据来源

学术数据

DrugBank

DB08398

Wikipedia

2-Amino-1-methyl-6-phenylimidazo(4,5-b)pyridine

产品目录

数据来源

名称和标识

IUPAC传统名

PHIP

IUPAC标准名

1-methyl-6-phenyl-1H-imidazo[4,5-b]pyridin-2-amine

别名

2-AMINO-1-METHYL-6-PHENYLIMIDAZO[4,5-B]PYRIDINEPHIP2-Amino-1-methyl-6-phenylimidazo(4,5-b)pyridine2-AMINO-1-METHYL-6-PHENYL-IMIDAZO [4,5-b] PYRIDINE1-Methyl-6-phenyl-1H-imidazo[4,5-b]pyridin-2-aminePhIPPhIP2-amino-1-methyl-6-phenylimidazo[4,5-b]pyridine

名称和标识

数据登录号

MDL号

MFCD00210745

CAS号

105650-23-5

PubChem SID

16096943999444869170474404

PubChem CID

1530

CHEMBL

1213271CHEMBL1213271

维基百科标题

2-Amino-1-methyl-6-phenylimidazo(4,5-b)pyridine

DrugBank ID

DB08398

Chemspider ID

1476

BRENDA Ligand数据库

22887333683228874

UniProt数据库

Q16531Q9ESW0Q99NH2Q9Y4H2Q8WWQ0P05177P81122Q5R649P35570P35569P35568Q3U1J4P33194A1A4K3Q28224Q8VDD9

BKMS React数据库

22887322887433683

PDB数据库

1hz02qxm

MetaboLights数据库

MTBLS1693MTBLS2145MTBLS4012MTBLS2224

PubMed文献链接

1192117823306951232654741094455824128508234664592331379420036730

BRENDA数据库

1.7.1.107.6.2.22.8.2.11.14.14.1

PDBeChem数据库

CHEBI ID

KEGG ID

SABIO-RK数据库

CompTox数据库

HMDB数据库

ACToR数据库

Reaxys Registry

SureChEMBL数据库

数据登录号

化合物性质

产品相关信息

纯度

≥98%

质检报告

下载链接

化合物性质

分子相关蛋白质

PDB Bank

1HZ0

2QXM

分子相关蛋白质

分子图谱

暂无数据

点击上传数据

描述信息

DrugBank

DB08398

Drug information: experimental

MP Biomedicals

02154190

(PHIP) Purity: ≥98%

Wikipedia

2-Amino-1-methyl-6-phenylimidazo(4,5-b)pyridine

TRC

A617000

Carcinogen.

ChEBI

CHEBI:76290

An imidazopyridine that is 1H--imidazo[4,5-b]pyridine which is substituted at positions 1, 2, and 6 by methyl, amino, and phenyl groups, respectively. It is the most abundant of the mutagenic heterocyclic amines found in cooked meat and fish.

描述信息

参考文献

PubChem文献

数据源提供

• Knize, M.G., et al: Envir. Health Perspectives, 67, 17 (1986)

• Stavric, B., et al.: Fd. Chem. Toxic., 31, 981 (1986)

• Sugimura, T., et al.: Mutation Res., 290, 43 (1986)

• van Herwaarden, A.E, et al.: Cancer Res., 63, 6447 (1986)

参考文献

生物活性

PubChem BioAssay

生物活性

化合物信息

ID:6014