N-[(2,3-dimethoxyphenyl)methyl]-4-hydroxy-2-phenylpyrimidine-5-carboxamide

• ChemBase编号: 683231
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: n1c(c(C(=O)NCc2c(c(OC)ccc2)OC)cnc1c1ccccc1)O
• Canonical SMILES: COc1c(cccc1OC)CNC(=O)c1cnc(nc1O)c1ccccc1
• InChI: InChI=1S/C20H19N3O4/c1-26-16-10-6-9-14(17(16)27-2)11-22-19(24)15-12-21-18(23-20(15)25)13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3,(H,22,24)(H,21,23,25)
• InChIKey: BFUCLPZKYHVFFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethoxyphenyl)methyl]-4-hydroxy-2-phenylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(2,3-dimethoxyphenyl)methyl]-4-hydroxy-2-phenylpyrimidine-5-carboxamide
• 别名: N-(2,3-dimethoxybenzyl)-4-hydroxy-2-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.787004
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.7419155
• LogD (pH = 7.4): 3.7417462
• Log P: 3.741919
• 摩尔折射率: 111.9419 cm^3
• 极化性: 38.73308 Å^3
• 极化表面积: 93.57 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: 6
• 质子供体: 2
• Log P: 3.12
• LOG S: -4.53
• 极化表面积: 93.57 Å^2
• 可自由旋转的化学键: 6