N-(1H-indol-5-ylmethyl)-2-(methylamino)pyridine-4-carboxamide

• ChemBase编号: 424299
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: C(=O)(NCc1cc2c([nH]cc2)cc1)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)NCc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C16H16N4O/c1-17-15-9-13(5-7-19-15)16(21)20-10-11-2-3-14-12(8-11)4-6-18-14/h2-9,18H,10H2,1H3,(H,17,19)(H,20,21)
• InChIKey: VWWBJJQYBXTMTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-5-ylmethyl)-2-(methylamino)pyridine-4-carboxamide
• IUPAC传统名: N-(1H-indol-5-ylmethyl)-2-(methylamino)pyridine-4-carboxamide
• 别名: N-(1H-indol-5-ylmethyl)-2-(methylamino)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.292743
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.62469
• LogD (pH = 7.4): 1.7190042
• Log P: 1.7203605
• 摩尔折射率: 84.0826 cm^3
• 极化性: 31.887718 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 2.3
• LOG S: -3.21
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4