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

• ChemBase编号: 525970
• 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)CNc1nccc(C(=O)NC(C)C)c1)C)C
• Canonical SMILES: CC(NC(=O)c1ccnc(c1)NCc1ccc2c(c1)c(C)c([nH]2)C)C
• InChI: InChI=1S/C20H24N4O/c1-12(2)23-20(25)16-7-8-21-19(10-16)22-11-15-5-6-18-17(9-15)13(3)14(4)24-18/h5-10,12,24H,11H2,1-4H3,(H,21,22)(H,23,25)
• InChIKey: DLXVULXVFIWBKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.435873
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.1249712
• LogD (pH = 7.4): 3.2055874
• Log P: 3.2067263
• 摩尔折射率: 103.4409 cm^3
• 极化性: 39.10711 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: 3.55
• LOG S: -4.68
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5