CAS 534-64-5|Pyrithiamine hydrobromide|吡啶硫胺氢溴酸盐|1-([4-氨基-2-甲基]-5-嘧啶基甲基)-2-甲基-3-(β-羟乙基)溴化吡啶鎓|1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-(2-hydroxyethyl)-2-methylpyridin...

基本信息

化学结构

分子式

C₁₄H₂₀Br₂N₄O

分子量

420.1428

精确质量

418.00038528

电荷

InChI

InChI=1S/C14H19N4O.2BrH/c1-10-12(5-7-19)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15;;/h3-4,6,8,19H,5,7,9H2,1-2H3,(H2,15,16,17);2*1H/q+1;;/p-1

InChIKey

DMVBWVASDWGFNH-UHFFFAOYSA-M

Canonic Smiles

OCCc1ccc[n+](c1C)Cc1cnc(nc1N)C.Br.[Br-]

Isomeric Smiles

Cc1c(ccc[n+]1Cc1cnc(nc1N)C)CCO.Br.[Br-]

计算属性

JChem

Acid pKa

15.715633

质子受体

质子供体

LogD (pH = 5.5)

-4.182094

LogD (pH = 7.4)

-3.8700838

Log P

-3.8641462

摩尔折射率

77.3836

极化性

28.125206

极化表面积

75.91

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

别名

Pyrithiamine hydrobromide吡啶硫胺氢溴酸盐1-([4-氨基-2-甲基]-5-嘧啶基甲基)-2-甲基-3-(β-羟乙基)溴化吡啶鎓新吡啶硫胺Pyrithiamine HydrobromidePyrithiamin Hydrobromide1-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-3-(2-hydroxyethyl)-2-methylpyridinium Bromide HydrobromidePyrithiaminePyrithiaminPyrithiamine Bromide HydrobromideNeopyrithiamine

IUPAC传统名

1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-(2-hydroxyethyl)-2-methylpyridin-1-ium bromide hydrobromide

IUPAC标准名

1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-(2-hydroxyethyl)-2-methylpyridin-1-ium bromide hydrobromide

名称和标识

数据登录号

CAS号

534-64-5

MDL号

MFCD00058193

PubChem SID

24898088162224935