N-[4-(2-methoxypyridin-3-yl)-2-methylphenyl]pyridine-3-carboxamide

• ChemBase编号: 545264
• 分子式: C19H17N3O2
• 平均质量: 319.35718
• 单一同位素质量: 319.1320768
• SMILES: C(=O)(Nc1c(cc(c2c(nccc2)OC)cc1)C)c1cnccc1
• Canonical SMILES: COc1ncccc1c1ccc(c(c1)C)NC(=O)c1cccnc1
• InChI: InChI=1S/C19H17N3O2/c1-13-11-14(16-6-4-10-21-19(16)24-2)7-8-17(13)22-18(23)15-5-3-9-20-12-15/h3-12H,1-2H3,(H,22,23)
• InChIKey: CAQORTCDCOMPTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-methoxypyridin-3-yl)-2-methylphenyl]pyridine-3-carboxamide
• IUPAC传统名: N-[4-(2-methoxypyridin-3-yl)-2-methylphenyl]pyridine-3-carboxamide
• 别名: N-[4-(2-methoxypyridin-3-yl)-2-methylphenyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.016914
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.222544
• LogD (pH = 7.4): 3.2271585
• Log P: 3.2272189
• 摩尔折射率: 94.2318 cm^3
• 极化性: 36.392204 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.36
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4