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

• ChemBase编号: 388689
• 分子式: C20H18N6
• 平均质量: 342.39712
• 单一同位素质量: 342.15929461
• SMILES: c1(c2nc(c(c(c2C)c2cc3n(ccc3cc2)C)C#N)N)cn(nc1)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccc2c(c1)n(C)cc2)C)c1cnn(c1)C
• InChI: InChI=1S/C20H18N6/c1-12-18(14-5-4-13-6-7-25(2)17(13)8-14)16(9-21)20(22)24-19(12)15-10-23-26(3)11-15/h4-8,10-11H,1-3H3,(H2,22,24)
• InChIKey: PBGLNEQFRPENCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.320683
• LogD (pH = 7.4): 3.321215
• Log P: 3.3212216
• 摩尔折射率: 114.4648 cm^3
• 极化性: 41.728764 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