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

• ChemBase编号: 764342
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNc1nccc(C(=O)NCC)c1)C
• Canonical SMILES: CCNC(=O)c1ccnc(c1)NCc1cc(C)cc2c1[nH]c(c2C)CC
• InChI: InChI=1S/C21H26N4O/c1-5-18-14(4)17-10-13(3)9-16(20(17)25-18)12-24-19-11-15(7-8-23-19)21(26)22-6-2/h7-11,25H,5-6,12H2,1-4H3,(H,22,26)(H,23,24)
• InChIKey: JJXBLEJVHFFRNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.334066
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.743376
• LogD (pH = 7.4): 3.8249414
• Log P: 3.8260949
• 摩尔折射率: 108.5873 cm^3
• 极化性: 40.872604 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 4.19
• LOG S: -5.33
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6