N-cyclopropyl-2-(3-acetamidophenyl)pyridine-4-carboxamide

• ChemBase编号: 732372
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: C(=O)(NC1CC1)c1cc(c2cc(NC(=O)C)ccc2)ncc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)c1nccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C17H17N3O2/c1-11(21)19-15-4-2-3-12(9-15)16-10-13(7-8-18-16)17(22)20-14-5-6-14/h2-4,7-10,14H,5-6H2,1H3,(H,19,21)(H,20,22)
• InChIKey: GRMXATIGOXERJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(3-acetamidophenyl)pyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-(3-acetamidophenyl)pyridine-4-carboxamide
• 别名: 2-[3-(acetylamino)phenyl]-N-cyclopropylisonicotinamide

理论计算性质

JChem

• Acid pKa: 13.985162
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5655559
• LogD (pH = 7.4): 1.5662316
• Log P: 1.5662403
• 摩尔折射率: 84.7146 cm^3
• 极化性: 32.887283 Å^3
• 极化表面积: 71.09 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: 0.73
• LOG S: -1.98
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 4