N-{5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}pyridine-3-carboxamide|N-{5-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-PYRROLO[2,3-B]PYRIDIN-3-YL}NICOTINAMIDE|N-{5-[4-(4-methylpiper...

基本信息

化学结构

分子式

C₂₄H₂₄N₆O

分子量

412.48696

精确质量

412.20115942

电荷

InChI

InChI=1S/C24H24N6O/c1-29-9-11-30(12-10-29)20-6-4-17(5-7-20)19-13-21-22(16-27-23(21)26-15-19)28-24(31)18-3-2-8-25-14-18/h2-8,13-16H,9-12H2,1H3,(H,26,27)(H,28,31)

InChIKey

YJWJKKXGAPWLGT-UHFFFAOYSA-N

Canonic Smiles

CN1CCN(CC1)c1ccc(cc1)c1cnc2c(c1)c(c[nH]2)NC(=O)c1cccnc1

Isomeric Smiles

c1c(cnc2[nH]cc(c12)NC(=O)c1cnccc1)c1ccc(cc1)N1CCN(CC1)C

计算属性

JChem

LogD (pH = 7.4)

2.09

LogD (pH = 5.5)

0.34

Log P

2.70

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

7.88

极化表面积

77.15

极化性

46.57

摩尔折射率

123.93

LOG S

-4.80

数据来源

学术数据

数据来源

名称和标识

别名

N-{5-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-PYRROLO[2,3-B]PYRIDIN-3-YL}NICOTINAMIDEN-{5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}nicotinamideN-{5-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-PYRROLO[2,3-B]PYRIDIN-3-YL}NICOTINAMIDE

IUPAC标准名

N-{5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}pyridine-3-carboxamide

IUPAC传统名

N-{5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}pyridine-3-carboxamide

名称和标识

数据登录号

PubChem SID

1609679639944334746530619

PubChem CID

6914568

PDBeChem数据库

199