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

• ChemBase编号: 373960
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: c1(C(=O)NC2CC2)c(c2cc(NC(=O)C)ccc2)nccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)c1ncccc1C(=O)NC1CC1
• InChI: InChI=1S/C17H17N3O2/c1-11(21)19-14-5-2-4-12(10-14)16-15(6-3-9-18-16)17(22)20-13-7-8-13/h2-6,9-10,13H,7-8H2,1H3,(H,19,21)(H,20,22)
• InChIKey: VXVBIJSAGLGOAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0198
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5636045
• LogD (pH = 7.4): 1.5662069
• Log P: 1.5662403
• 摩尔折射率: 84.7146 cm^3
• 极化性: 32.890972 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: 1.29
• LOG S: -2.46
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 4