N-cyclopropyl-6-(dimethylamino)-N-(1H-indol-5-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 317886
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: C(=O)(N(C1CC1)Cc1cc2c([nH]cc2)cc1)c1cnc(N(C)C)cc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc2c(c1)cc[nH]2)c1ccc(nc1)N(C)C
• InChI: InChI=1S/C20H22N4O/c1-23(2)19-8-4-16(12-22-19)20(25)24(17-5-6-17)13-14-3-7-18-15(11-14)9-10-21-18/h3-4,7-12,17,21H,5-6,13H2,1-2H3
• InChIKey: APTIBLCDJJCKMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-6-(dimethylamino)-N-(1H-indol-5-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-6-(dimethylamino)-N-(1H-indol-5-ylmethyl)pyridine-3-carboxamide
• 别名: N-cyclopropyl-6-(dimethylamino)-N-(1H-indol-5-ylmethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 16.408274
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9449642
• LogD (pH = 7.4): 3.043443
• Log P: 3.0448668
• 摩尔折射率: 100.4253 cm^3
• 极化性: 38.53131 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 2.33
• LOG S: -3.63
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5