N-({2-[(2-methoxyphenyl)methyl]-6-oxo-1,6-dihydropyrimidin-4-yl}methyl)-5-methylpyridine-3-carboxamide

• ChemBase编号: 612716
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1([nH]c(=O)cc(n1)CNC(=O)c1cc(cnc1)C)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Cc1nc(CNC(=O)c2cncc(c2)C)cc(=O)[nH]1
• InChI: InChI=1S/C20H20N4O3/c1-13-7-15(11-21-10-13)20(26)22-12-16-9-19(25)24-18(23-16)8-14-5-3-4-6-17(14)27-2/h3-7,9-11H,8,12H2,1-2H3,(H,22,26)(H,23,24,25)
• InChIKey: QIEUNSJSNVYZMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(2-methoxyphenyl)methyl]-6-oxo-1,6-dihydropyrimidin-4-yl}methyl)-5-methylpyridine-3-carboxamide
• IUPAC传统名: N-({2-[(2-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-4-yl}methyl)-5-methylpyridine-3-carboxamide
• 别名: N-{[2-(2-methoxybenzyl)-6-oxo-1,6-dihydropyrimidin-4-yl]methyl}-5-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 9.202577
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1692859
• LogD (pH = 7.4): 1.1784296
• Log P: 1.1846355
• 摩尔折射率: 102.5537 cm^3
• 极化性: 38.167168 Å^3
• 极化表面积: 92.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.82
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 6