N-[(6-chloropyridin-3-yl)methyl]-2-(methylamino)pyridine-4-carboxamide

• ChemBase编号: 791147
• 分子式: C13H13ClN4O
• 平均质量: 276.72152
• 单一同位素质量: 276.07778874
• SMILES: C(=O)(NCc1cnc(Cl)cc1)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)NCc1ccc(nc1)Cl
• InChI: InChI=1S/C13H13ClN4O/c1-15-12-6-10(4-5-16-12)13(19)18-8-9-2-3-11(14)17-7-9/h2-7H,8H2,1H3,(H,15,16)(H,18,19)
• InChIKey: LJJIVXVCPMKDKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-chloropyridin-3-yl)methyl]-2-(methylamino)pyridine-4-carboxamide
• IUPAC传统名: N-[(6-chloropyridin-3-yl)methyl]-2-(methylamino)pyridine-4-carboxamide
• 别名: N-[(6-chloropyridin-3-yl)methyl]-2-(methylamino)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.242603
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1324869
• LogD (pH = 7.4): 1.2267917
• Log P: 1.228148
• 摩尔折射率: 76.7053 cm^3
• 极化性: 27.738468 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 1.9
• LOG S: -2.84
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4