N-{[3-(benzyloxy)phenyl]methyl}-4-hydroxy-2-methylpyrimidine-5-carboxamide

• ChemBase编号: 793750
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c1(c(nc(nc1)C)O)C(=O)NCc1cc(OCc2ccccc2)ccc1
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)NCc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C20H19N3O3/c1-14-21-12-18(20(25)23-14)19(24)22-11-16-8-5-9-17(10-16)26-13-15-6-3-2-4-7-15/h2-10,12H,11,13H2,1H3,(H,22,24)(H,21,23,25)
• InChIKey: SCMHOEWFKDGHLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(benzyloxy)phenyl]methyl}-4-hydroxy-2-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-{[3-(benzyloxy)phenyl]methyl}-4-hydroxy-2-methylpyrimidine-5-carboxamide
• 别名: N-[3-(benzyloxy)benzyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.942822
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.820499
• LogD (pH = 7.4): 3.8203835
• Log P: 3.8205044
• 摩尔折射率: 99.3046 cm^3
• 极化性: 37.290493 Å^3
• 极化表面积: 84.34 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: 3.08
• LOG S: -4.38
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 6