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

• ChemBase编号: 630739
• 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)[nH]c2c(c1C)cccc2
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1[nH]c2c(c1C)cccc2)C)c1cnn(c1)C
• InChI: InChI=1S/C20H18N6/c1-11-14-6-4-5-7-16(14)24-19(11)17-12(2)18(13-9-23-26(3)10-13)25-20(22)15(17)8-21/h4-7,9-10,24H,1-3H3,(H2,22,25)
• InChIKey: TYGLOUVAWGLKSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.720693
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5299296
• LogD (pH = 7.4): 3.530955
• Log P: 3.5309682
• 摩尔折射率: 114.4868 cm^3
• 极化性: 41.723724 Å^3
• 极化表面积: 96.31 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: 2
• Log P: 3.77
• LOG S: -5.18
• 极化表面积: 96.31 Å^2
• 可自由旋转的化学键: 2