2-amino-4-(2-methoxyquinolin-3-yl)-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 513979
• 分子式: C20H15N5O
• 平均质量: 341.366
• 单一同位素质量: 341.12766013
• SMILES: c1(c(c(nc(c1)c1c[nH]cc1)N)C#N)c1c(nc2c(c1)cccc2)OC
• Canonical SMILES: COc1nc2ccccc2cc1c1cc(nc(c1C#N)N)c1cc[nH]c1
• InChI: InChI=1S/C20H15N5O/c1-26-20-15(8-12-4-2-3-5-17(12)25-20)14-9-18(13-6-7-23-11-13)24-19(22)16(14)10-21/h2-9,11,23H,1H3,(H2,22,24)
• InChIKey: RUUVEEZAYLTRKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.165163
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7315545
• LogD (pH = 7.4): 3.7318237
• Log P: 3.7318273
• 摩尔折射率: 99.9938 cm^3
• 极化性: 41.274857 Å^3
• 极化表面积: 100.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.13
• LOG S: -4.63
• 极化表面积: 100.61 Å^2
• 可自由旋转的化学键: 3