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

• ChemBase编号: 751044
• 分子式: C20H18N6
• 平均质量: 342.39712
• 单一同位素质量: 342.15929461
• SMILES: c1(c(n(c2c1cccc2)C)C)c1nc(c(c(c2cn(nc2)C)c1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnn(c1)C)c1c(C)n(c2c1cccc2)C
• InChI: InChI=1S/C20H18N6/c1-12-19(14-6-4-5-7-18(14)26(12)3)17-8-15(13-10-23-25(2)11-13)16(9-21)20(22)24-17/h4-8,10-11H,1-3H3,(H2,22,24)
• InChIKey: ZHRDZNOPWSRDCM-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-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(1,2-dimethylindol-3-yl)-4-(1-methylpyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(1,2-dimethyl-1H-indol-3-yl)-4-(1-methyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.115627
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0072365
• LogD (pH = 7.4): 3.00736
• Log P: 3.0073617
• 摩尔折射率: 114.5733 cm^3
• 极化性: 41.73154 Å^3
• 极化表面积: 85.45 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: 3.55
• LOG S: -4.99
• 极化表面积: 85.45 Å^2
• 可自由旋转的化学键: 2