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

• ChemBase编号: 745563
• 分子式: C20H16N6
• 平均质量: 340.38124
• 单一同位素质量: 340.14364454
• SMILES: c1(c(c(nc(c2cn(nc2)C)c1C)N)C#N)c1c2c(cncc2)ccc1
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cccc2c1ccnc2)C)c1cnn(c1)C
• InChI: InChI=1S/C20H16N6/c1-12-18(16-5-3-4-13-9-23-7-6-15(13)16)17(8-21)20(22)25-19(12)14-10-24-26(2)11-14/h3-7,9-11H,1-2H3,(H2,22,25)
• InChIKey: PKIGRAAGDOWBJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6845176
• LogD (pH = 7.4): 2.7693622
• Log P: 2.770588
• 摩尔折射率: 112.7749 cm^3
• 极化性: 41.38163 Å^3
• 极化表面积: 93.41 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: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.48
• 极化表面积: 93.41 Å^2
• 可自由旋转的化学键: 2