2-(3-acetamidophenyl)-6-methylpyridine-3-carboxamide

• ChemBase编号: 611747
• 分子式: C15H15N3O2
• 平均质量: 269.2985
• 单一同位素质量: 269.11642674
• SMILES: c1(c(nc(cc1)C)c1cc(NC(=O)C)ccc1)C(=O)N
• Canonical SMILES: CC(=O)Nc1cccc(c1)c1nc(C)ccc1C(=O)N
• InChI: InChI=1S/C15H15N3O2/c1-9-6-7-13(15(16)20)14(17-9)11-4-3-5-12(8-11)18-10(2)19/h3-8H,1-2H3,(H2,16,20)(H,18,19)
• InChIKey: RGYOVHXRWSDWFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-acetamidophenyl)-6-methylpyridine-3-carboxamide
• IUPAC传统名: 2-(3-acetamidophenyl)-6-methylpyridine-3-carboxamide
• 别名: 2-[3-(acetylamino)phenyl]-6-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 13.961853
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.99294144
• LogD (pH = 7.4): 1.008172
• Log P: 1.0083699
• 摩尔折射率: 77.1982 cm^3
• 极化性: 29.858376 Å^3
• 极化表面积: 85.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.12
• LOG S: -2.12
• 极化表面积: 85.08 Å^2
• 可自由旋转的化学键: 3