6-methyl-2-(3-methylphenyl)pyridine-3-carboxamide

• ChemBase编号: 477850
• 分子式: C14H14N2O
• 平均质量: 226.27376
• 单一同位素质量: 226.11061308
• SMILES: c1(c(nc(cc1)C)c1cc(ccc1)C)C(=O)N
• Canonical SMILES: Cc1cccc(c1)c1nc(C)ccc1C(=O)N
• InChI: InChI=1S/C14H14N2O/c1-9-4-3-5-11(8-9)13-12(14(15)17)7-6-10(2)16-13/h3-8H,1-2H3,(H2,15,17)
• InChIKey: QAOSANXLBGQXNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(3-methylphenyl)pyridine-3-carboxamide
• IUPAC传统名: 6-methyl-2-(3-methylphenyl)pyridine-3-carboxamide
• 别名: 6-methyl-2-(3-methylphenyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.499733
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.266419
• LogD (pH = 7.4): 2.283854
• Log P: 2.284081
• 摩尔折射率: 67.3764 cm^3
• 极化性: 26.778307 Å^3
• 极化表面积: 55.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.43
• LOG S: -2.93
• 极化表面积: 55.98 Å^2
• 可自由旋转的化学键: 2