2-{[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]amino}-N-methylpyridine-4-carboxamide

• ChemBase编号: 364669
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNc1nccc(C(=O)NC)c1)C
• Canonical SMILES: CNC(=O)c1ccnc(c1)NCc1cc(C)cc2c1[nH]c(c2C)CC
• InChI: InChI=1S/C20H24N4O/c1-5-17-13(3)16-9-12(2)8-15(19(16)24-17)11-23-18-10-14(6-7-22-18)20(25)21-4/h6-10,24H,5,11H2,1-4H3,(H,21,25)(H,22,23)
• InChIKey: IOWOSVPODKRPPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]amino}-N-methylpyridine-4-carboxamide
• IUPAC传统名: 2-{[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]amino}-N-methylpyridine-4-carboxamide
• 别名: 2-{[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]amino}-N-methylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.236445
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.3854797
• LogD (pH = 7.4): 3.4681165
• Log P: 3.469287
• 摩尔折射率: 103.8387 cm^3
• 极化性: 39.02728 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: 3.66
• LOG S: -4.78
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5