2-amino-5-methyl-4-(1-methyl-1H-indol-2-yl)-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 503902
• 分子式: C20H18N6
• 平均质量: 342.39712
• 单一同位素质量: 342.15929461
• SMILES: c1(c2c(c(nc(c3cn(nc3)C)c2C)N)C#N)n(c2c(c1)cccc2)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cc2c(n1C)cccc2)C)c1cnn(c1)C
• InChI: InChI=1S/C20H18N6/c1-12-18(17-8-13-6-4-5-7-16(13)26(17)3)15(9-21)20(22)24-19(12)14-10-23-25(2)11-14/h4-8,10-11H,1-3H3,(H2,22,24)
• InChIKey: CKEZRVOFWJTRII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-5-methyl-4-(1-methyl-1H-indol-2-yl)-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-5-methyl-4-(1-methylindol-2-yl)-6-(1-methylpyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-5-methyl-4-(1-methyl-1H-indol-2-yl)-6-(1-methyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.999283
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.240511
• LogD (pH = 7.4): 3.2412138
• Log P: 3.2412229
• 摩尔折射率: 114.3423 cm^3
• 极化性: 41.723408 Å^3
• 极化表面积: 85.45 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.7
• LOG S: -5.12
• 极化表面积: 85.45 Å^2
• 可自由旋转的化学键: 2