6-(4-carbamoylphenyl)-N,N-dimethylpyridine-2-carboxamide

• ChemBase编号: 469492
• 分子式: C15H15N3O2
• 平均质量: 269.2985
• 单一同位素质量: 269.11642674
• SMILES: n1c(C(=O)N(C)C)cccc1c1ccc(C(=O)N)cc1
• Canonical SMILES: O=C(c1cccc(n1)c1ccc(cc1)C(=O)N)N(C)C
• InChI: InChI=1S/C15H15N3O2/c1-18(2)15(20)13-5-3-4-12(17-13)10-6-8-11(9-7-10)14(16)19/h3-9H,1-2H3,(H2,16,19)
• InChIKey: ZOUCHJGQCKRGOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-carbamoylphenyl)-N,N-dimethylpyridine-2-carboxamide
• IUPAC传统名: 6-(4-carbamoylphenyl)-N,N-dimethylpyridine-2-carboxamide
• 别名: 6-[4-(aminocarbonyl)phenyl]-N,N-dimethylpyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.223679
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3231288
• LogD (pH = 7.4): 1.3231322
• Log P: 1.3231322
• 摩尔折射率: 76.2435 cm^3
• 极化性: 29.73031 Å^3
• 极化表面积: 76.29 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: 1
• Log P: -0.13
• LOG S: -2.36
• 极化表面积: 76.29 Å^2
• 可自由旋转的化学键: 3