N-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 656548
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: n1c(c(C(=O)NCc2c(cc(cc2)OC)OC)cnc1c1ncccc1)O
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)c1cnc(nc1O)c1ccccn1
• InChI: InChI=1S/C19H18N4O4/c1-26-13-7-6-12(16(9-13)27-2)10-22-18(24)14-11-21-17(23-19(14)25)15-5-3-4-8-20-15/h3-9,11H,10H2,1-2H3,(H,22,24)(H,21,23,25)
• InChIKey: UFPMGBBAXGFXQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: N-(2,4-dimethoxybenzyl)-4-hydroxy-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.617394
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.8952293
• LogD (pH = 7.4): 2.895009
• Log P: 2.895265
• 摩尔折射率: 109.413 cm^3
• 极化性: 37.861065 Å^3
• 极化表面积: 106.46 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: 7
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.6
• 极化表面积: 106.46 Å^2
• 可自由旋转的化学键: 6