2-[2-(ethylcarbamoyl)phenyl]-6-methylpyridine-3-carboxamide

• ChemBase编号: 673231
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: c1(c(C(=O)N)ccc(n1)C)c1c(C(=O)NCC)cccc1
• Canonical SMILES: CCNC(=O)c1ccccc1c1nc(C)ccc1C(=O)N
• InChI: InChI=1S/C16H17N3O2/c1-3-18-16(21)12-7-5-4-6-11(12)14-13(15(17)20)9-8-10(2)19-14/h4-9H,3H2,1-2H3,(H2,17,20)(H,18,21)
• InChIKey: PHIMZMSRCBKKTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(ethylcarbamoyl)phenyl]-6-methylpyridine-3-carboxamide
• IUPAC传统名: 2-[2-(ethylcarbamoyl)phenyl]-6-methylpyridine-3-carboxamide
• 别名: 2-{2-[(ethylamino)carbonyl]phenyl}-6-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.323968
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1981585
• LogD (pH = 7.4): 1.201738
• Log P: 1.2017839
• 摩尔折射率: 81.0589 cm^3
• 极化性: 31.498568 Å^3
• 极化表面积: 85.08 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: 0.87
• LOG S: -2.01
• 极化表面积: 85.08 Å^2
• 可自由旋转的化学键: 4