2-amino-4-(1,2-dimethyl-1H-imidazol-5-yl)-6-(1H-indol-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 443236
• 分子式: C19H16N6
• 平均质量: 328.37054
• 单一同位素质量: 328.14364454
• SMILES: c1(c2c(c(nc(c3c[nH]c4c3cccc4)c2)N)C#N)n(c(nc1)C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(n1C)C)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H16N6/c1-11-22-10-18(25(11)2)13-7-17(24-19(21)14(13)8-20)15-9-23-16-6-4-3-5-12(15)16/h3-7,9-10,23H,1-2H3,(H2,21,24)
• InChIKey: JTMWMSCNVJSGIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(1,2-dimethyl-1H-imidazol-5-yl)-6-(1H-indol-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(2,3-dimethylimidazol-4-yl)-6-(1H-indol-3-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(1,2-dimethyl-1H-imidazol-5-yl)-6-(1H-indol-3-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.812395
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4407104
• LogD (pH = 7.4): 2.2305005
• Log P: 2.304536
• 摩尔折射率: 97.7932 cm^3
• 极化性: 39.96878 Å^3
• 极化表面积: 96.31 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: 3.14
• LOG S: -4.54
• 极化表面积: 96.31 Å^2
• 可自由旋转的化学键: 2