CAS 172889-26-8|1-Ter-Butyl-3-P-Tolyl-1h-Pyrazolo[3,4-D]Pyrimidin-4-Ylamine|1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine|1-tert-butyl-3-(4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidi...

基本信息

化学结构

分子式

C₁₆H₁₉N₅

分子量

281.35556

精确质量

281.16404563

电荷

InChI

InChI=1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19)

InChIKey

ZVPDNRVYHLRXLX-UHFFFAOYSA-N

Canonic Smiles

Cc1ccc(cc1)c1nn(c2c1c(N)ncn2)C(C)(C)C

Isomeric Smiles

n1(c2ncnc(c2c(n1)c1ccc(cc1)C)N)C(C)(C)C

计算属性

JChem

Acid pKa

19.693546

质子受体

质子供体

LogD (pH = 5.5)

2.1727448

LogD (pH = 7.4)

3.170406

Log P

3.2299237

摩尔折射率

96.5309

极化性

33.36805

极化表面积

69.62

可自由旋转的化学键

里宾斯基五规则

true

ALOGPS 2.1

Log P

3.06

LOG S

-3.47

溶解度

9.53e-02 g/l

数据来源

名称和标识

别名

1-Ter-Butyl-3-P-Tolyl-1h-Pyrazolo[3,4-D]Pyrimidin-4-YlaminePP14-Amino-5-(methylphenyl)-7-(t-butyl)pyrazolo-(3,4-d)pyrimidinePP11-(1,1-Dimethylethyl)-3-(4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine4-Amino-1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidinePP1AGL 1872

IUPAC标准名

1-tert-butyl-3-(4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

IUPAC传统名

1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

名称和标识

数据登录号

PubChem CID

1400

PubChem SID

46508473160965036

CAS号

172889-26-8