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

• ChemBase编号: 640314
• 分子式: C21H23N5
• 平均质量: 345.44082
• 单一同位素质量: 345.19534576
• SMILES: c1(c(n(c2c1cccc2)C)C)c1nc(c(c(c1)C1CCNCC1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(cc1C1CCNCC1)c1c(C)n(c2c1cccc2)C
• InChI: InChI=1S/C21H23N5/c1-13-20(15-5-3-4-6-19(15)26(13)2)18-11-16(14-7-9-24-10-8-14)17(12-22)21(23)25-18/h3-6,11,14,24H,7-10H2,1-2H3,(H2,23,25)
• InChIKey: LPJQJEFHLNFKOE-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-(piperidin-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(1,2-dimethylindol-3-yl)-4-(piperidin-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(1,2-dimethyl-1H-indol-3-yl)-4-piperidin-4-ylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.517834
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.18065287
• LogD (pH = 7.4): 0.54523724
• Log P: 3.037341
• 摩尔折射率: 105.9547 cm^3
• 极化性: 42.108227 Å^3
• 极化表面积: 79.66 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: 2
• Log P: 3.88
• LOG S: -4.29
• 极化表面积: 79.66 Å^2
• 可自由旋转的化学键: 2