6-{[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]amino}-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 378216
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: [nH]1c(c(c2c1ccc(c2)CNc1ncc(C(=O)N(C)C)cc1)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNc1ccc(cn1)C(=O)N(C)C
• InChI: InChI=1S/C20H24N4O/c1-5-17-13(2)16-10-14(6-8-18(16)23-17)11-21-19-9-7-15(12-22-19)20(25)24(3)4/h6-10,12,23H,5,11H2,1-4H3,(H,21,22)
• InChIKey: CCSJCXQRCUDZQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]amino}-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 6-{[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]amino}-N,N-dimethylpyridine-3-carboxamide
• 别名: 6-{[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]amino}-N,N-dimethylnicotinamide

理论计算性质

JChem

• Acid pKa: 17.418808
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.061731
• LogD (pH = 7.4): 3.1778235
• Log P: 3.1795416
• 摩尔折射率: 103.6942 cm^3
• 极化性: 39.106197 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 2.95
• LOG S: -4.17
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5