2-amino-6-(1,2-dimethyl-1H-indol-3-yl)-4-(pyridin-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 820985
• 分子式: C21H17N5
• 平均质量: 339.39318
• 单一同位素质量: 339.14839557
• SMILES: c1(c(n(c2c1cccc2)C)C)c1nc(c(c(c1)c1cnccc1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccnc1)c1c2ccccc2n(c1C)C
• InChI: InChI=1S/C21H17N5/c1-13-20(15-7-3-4-8-19(15)26(13)2)18-10-16(14-6-5-9-24-12-14)17(11-22)21(23)25-18/h3-10,12H,1-2H3,(H2,23,25)
• InChIKey: BAFOKZCBDJSRPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(1,2-dimethyl-1H-indol-3-yl)-4-(pyridin-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(1,2-dimethylindol-3-yl)-4-(pyridin-3-yl)pyridine-3-carbonitrile
• 别名: 2'-amino-6'-(1,2-dimethyl-1H-indol-3-yl)-3,4'-bipyridine-3'-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.167507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.31816
• LogD (pH = 7.4): 3.3612442
• Log P: 3.361829
• 摩尔折射率: 103.513 cm^3
• 极化性: 42.32468 Å^3
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.11
• LOG S: -5.45
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 2