CAS 932-52-5|5-Amino-1h-Pyrimidine-2,4-Dione|5-amino-1,3-dihydropyrimidine-2,4-dione|5-amino-1,2,3,4-tetrahydropyrimidine-2,4-dione|5-Amino-2,4-pyrimidinediol|5-Amino-2,4-dihydroxypyrimidine|5-AMINO...

基本信息

化学结构

分子式

C₄H₅N₃O₂

分子量

127.1014

精确质量

127.03817642

电荷

InChI

InChI=1S/C4H5N3O2/c5-2-1-6-4(9)7-3(2)8/h1H,5H2,(H2,6,7,8,9)

InChIKey

BISHACNKZIBDFM-UHFFFAOYSA-N

Canonic Smiles

Nc1c[nH]c(=O)[nH]c1=O

Isomeric Smiles

Nc1c[nH]c(=O)[nH]c1=O

计算属性

JChem

Acid pKa

8.573143

质子受体

质子供体

LogD (pH = 5.5)

-1.739659

LogD (pH = 7.4)

-1.7671776

Log P

-1.7392963

摩尔折射率

29.5942

极化性

10.840235

极化表面积

84.22

可自由旋转的化学键

里宾斯基五规则

true

ALOGPS 2.1

Log P

-1.58

LOG S

-1.05

溶解度

1.13e+01 g/l

数据来源

名称和标识

别名

5-Amino-1h-Pyrimidine-2,4-Dione5-Amino-2,4-pyrimidinediol5-AMINOURACIL5-Amino-2,4-dihydroxypyrimidine5-氨基尿嘧啶5-氨基-2,4-二羟基嘧啶5-Aminouracil5-氨基-2,4-嘧啶二醇5-aminopyrimidine-2,4(1H,3H)-dione5-AMINO-2,4-DIHYDROXYPYRIMIDINE5-氨基脲嘧啶

IUPAC传统名

5-amino-1,3-dihydropyrimidine-2,4-dione

IUPAC标准名

5-amino-1,2,3,4-tetrahydropyrimidine-2,4-dione

名称和标识

数据登录号

CAS号

932-52-5

PubChem SID

160966878248883744650774124846367

PubChem CID

MDL号

Beilstein号

EC号

数据登录号

化合物性质

理化性质

>300°C

>300 °C(lit.)

>300°C

化合物性质

分子相关蛋白质

暂无数据

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分子图谱

暂无数据

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描述信息

DrugBank

DB03792

Drug information: experimental

MP Biomedicals

02100648

Crystalline

05202456

MP Biomedicals Rare Chemical collection

Sigma Aldrich

855286

包装
5, 25 g in poly bottle

描述信息

参考文献

PubChem文献

数据源提供

• Condensation with crotonaldehyde gives 2,4-dioxo-6-methylpyrido[3,2-d]pyrimidine: J. Chem. Soc. (C), 1745 (1967). An improved procedure has been used in synthesis of inhibitors of human thymidylate synthase: J. Med. Chem., 27, 1710 (1984), and of dihydrofolate reductases: J. Med. Chem., 39, 1836 (1996):