N-methyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-2-(methylamino)pyridine-4-carboxamide

• ChemBase编号: 770204
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: n1(c(cc2c1cccc2)C)CCN(C(=O)c1cc(ncc1)NC)C
• Canonical SMILES: CNc1nccc(c1)C(=O)N(CCn1c(C)cc2c1cccc2)C
• InChI: InChI=1S/C19H22N4O/c1-14-12-15-6-4-5-7-17(15)23(14)11-10-22(3)19(24)16-8-9-21-18(13-16)20-2/h4-9,12-13H,10-11H2,1-3H3,(H,20,21)
• InChIKey: DHHBOUOJNCOVPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-2-(methylamino)pyridine-4-carboxamide
• IUPAC传统名: N-methyl-2-(methylamino)-N-[2-(2-methylindol-1-yl)ethyl]pyridine-4-carboxamide
• 别名: N-methyl-2-(methylamino)-N-[2-(2-methyl-1H-indol-1-yl)ethyl]isonicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3545156
• LogD (pH = 7.4): 2.443255
• Log P: 2.4445217
• 摩尔折射率: 98.5021 cm^3
• 极化性: 37.345314 Å^3
• 极化表面积: 50.16 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: 2.81
• LOG S: -3.95
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5