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

• ChemBase编号: 341108
• 分子式: C20H15N5
• 平均质量: 325.3666
• 单一同位素质量: 325.13274551
• SMILES: c1(c(c(nc(c2n(ccc2)C)c1)N)C#N)c1c2c(cncc2)ccc1
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccc2c1ccnc2)c1cccn1C
• InChI: InChI=1S/C20H15N5/c1-25-9-3-6-19(25)18-10-16(17(11-21)20(22)24-18)15-5-2-4-13-12-23-8-7-14(13)15/h2-10,12H,1H3,(H2,22,24)
• InChIKey: VKCQCKRRNSVEAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.150917
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9663196
• LogD (pH = 7.4): 3.0516346
• Log P: 3.052868
• 摩尔折射率: 98.3633 cm^3
• 极化性: 40.564312 Å^3
• 极化表面积: 80.52 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: 3.5
• LOG S: -4.83
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 2