N-[(2-ethoxypyridin-3-yl)methyl]-4-hydroxy-2-phenylpyrimidine-5-carboxamide

• ChemBase编号: 687523
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: n1c(c(C(=O)NCc2c(nccc2)OCC)cnc1c1ccccc1)O
• Canonical SMILES: CCOc1ncccc1CNC(=O)c1cnc(nc1O)c1ccccc1
• InChI: InChI=1S/C19H18N4O3/c1-2-26-19-14(9-6-10-20-19)11-22-17(24)15-12-21-16(23-18(15)25)13-7-4-3-5-8-13/h3-10,12H,2,11H2,1H3,(H,22,24)(H,21,23,25)
• InChIKey: PRJJFMHAUBOPEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.785748
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.6797738
• LogD (pH = 7.4): 3.680214
• Log P: 3.6803951
• 摩尔折射率: 108.3839 cm^3
• 极化性: 37.1602 Å^3
• 极化表面积: 97.23 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2
• Log P: 3.02
• LOG S: -4.33
• 极化表面积: 97.23 Å^2