CAS 626-48-2|6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione|6-Methyl-1H-pyrimidine-2,4-dione|6-Methyluracil|24PYRIMIDINEDIONE6methyl|6-Methyl-2,4(1H,3H)-pyrimidinedione|2,4-Dihydroxy-6-methylpyrimi...

基本信息

化学结构

分子式

C₅H₆N₂O₂

分子量

126.11334

精确质量

126.04292744

电荷

InChI

InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)

InChIKey

SHVCSCWHWMSGTE-UHFFFAOYSA-N

Canonic Smiles

Cc1cc(=O)[nH]c(=O)[nH]1

Isomeric Smiles

[nH]1c(=O)[nH]c(cc1=O)C

计算属性

JChem

LogD (pH = 7.4)

-0.66

LogD (pH = 5.5)

-0.65

Log P

-0.65

可自由旋转的化学键

质子供体

质子受体

里宾斯基五规则

true

Acid pKa

9.08

极化表面积

58.20

极化性

11.47

摩尔折射率

31.79

LOG S

-1.07

数据来源

名称和标识

IUPAC标准名

6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

别名

6-Methyluracil6-Methyl-1H-pyrimidine-2,4-dione2,4-Dihydroxy-6-methylpyrimidine6-Methyl-2,4(1H,3H)-pyrimidinedione2,4-二羟基-6-甲基嘧啶6-甲基尿嘧啶6-Methyluracil2,4-Dihydroxy-6-methylpyrimidine6-Methyl-2,4(1H,3H)-pyrimidinedioneNSC 9456Pseudothymine6-methyluracil

IUPAC传统名

24PYRIMIDINEDIONE6methyl 6-methyluracil

名称和标识

数据登录号

CAS号

MDL号

默克索引号

Beilstein号