N-cyclopropyl-2-{[(2,3-dimethyl-1H-indol-5-yl)methyl]amino}pyridine-4-carboxamide

• ChemBase编号: 768480
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: [nH]1c(c(c2c1ccc(c2)CNc1nccc(C(=O)NC2CC2)c1)C)C
• Canonical SMILES: O=C(c1ccnc(c1)NCc1ccc2c(c1)c(C)c([nH]2)C)NC1CC1
• InChI: InChI=1S/C20H22N4O/c1-12-13(2)23-18-6-3-14(9-17(12)18)11-22-19-10-15(7-8-21-19)20(25)24-16-4-5-16/h3,6-10,16,23H,4-5,11H2,1-2H3,(H,21,22)(H,24,25)
• InChIKey: IWKVSSFDWHPCHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-{[(2,3-dimethyl-1H-indol-5-yl)methyl]amino}pyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-{[(2,3-dimethyl-1H-indol-5-yl)methyl]amino}pyridine-4-carboxamide
• 别名: N-cyclopropyl-2-{[(2,3-dimethyl-1H-indol-5-yl)methyl]amino}isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.4282055
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.817321
• LogD (pH = 7.4): 2.8977716
• Log P: 2.8989077
• 摩尔折射率: 101.4847 cm^3
• 极化性: 38.37134 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 3.04
• LOG S: -4.24
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5