[3-(4,6-dimethylpyrimidin-2-yl)-5-(hydroxymethyl)-1,2,3-triazol-4-yl]methanol|[1-(4,6-dimethylpyrimidin-2-yl)-4-(hydroxymethyl)-1H-1,2,3-triazol-5-yl]methanol|[1-(4,6-Dimethyl-2-pyrimidinyl)-5-(hydr...

基本信息

化学结构

分子式

C₁₀H₁₃N₅O₂

分子量

235.24252

精确质量

235.10692468

电荷

InChI

InChI=1S/C10H13N5O2/c1-6-3-7(2)12-10(11-6)15-9(5-17)8(4-16)13-14-15/h3,16-17H,4-5H2,1-2H3

InChIKey

NKGVBMPTQCQDGF-UHFFFAOYSA-N

Canonic Smiles

OCc1c(CO)nnn1c1nc(C)cc(n1)C

Isomeric Smiles

n1(nnc(c1CO)CO)c1nc(cc(n1)C)C

计算属性

JChem

Acid pKa

13.501572

质子受体

质子供体

LogD (pH = 5.5)

-0.8370231

LogD (pH = 7.4)

-0.8370224

Log P

-0.83702207

摩尔折射率

61.5571

极化性

22.612188

极化表面积

96.95

可自由旋转的化学键

里宾斯基五规则

true

数据来源

产品目录

学术数据

数据来源

名称和标识

IUPAC传统名

[3-(4,6-dimethylpyrimidin-2-yl)-5-(hydroxymethyl)-1,2,3-triazol-4-yl]methanol [1-(4,6-dimethylpyrimidin-2-yl)-5-(hydroxymethyl)-1,2,3-triazol-4-yl]methanol

IUPAC标准名

[1-(4,6-dimethylpyrimidin-2-yl)-4-(hydroxymethyl)-1H-1,2,3-triazol-5-yl]methanol [1-(4,6-dimethylpyrimidin-2-yl)-5-(hydroxymethyl)-1H-1,2,3-triazol-4-yl]methanol

别名

[1-(4,6-Dimethyl-2-pyrimidinyl)-5-(hydroxymethyl)-1H-1,2,3-triazol-4-yl]methanol4,5-Bis(hydroxymethyl)-1-(4,6-dimethylpyrimidin-2-yl)-1H-1,2,3-triazole[1-(4,6-Dimethylpyrimidin-2-yl)-5-(hydroxymethyl)-1H-1,2,3-triazol-4-yl]methanol

名称和标识

数据登录号

PubChem CID

2763713

PubChem SID

162045677

MDL号

MFCD06200948

数据登录号