N-[(2-ethoxyphenyl)methyl]-4-hydroxy-N-methyl-2-(4-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 560930
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(C(=O)N(Cc2c(OCC)cccc2)C)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: CCOc1ccccc1CN(C(=O)c1cnc(nc1O)c1ccc(cc1)C)C
• InChI: InChI=1S/C22H23N3O3/c1-4-28-19-8-6-5-7-17(19)14-25(3)22(27)18-13-23-20(24-21(18)26)16-11-9-15(2)10-12-16/h5-13H,4,14H2,1-3H3,(H,23,24,26)
• InChIKey: JYCFJVXAGASMSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxyphenyl)methyl]-4-hydroxy-N-methyl-2-(4-methylphenyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(2-ethoxyphenyl)methyl]-4-hydroxy-N-methyl-2-(4-methylphenyl)pyrimidine-5-carboxamide
• 别名: N-(2-ethoxybenzyl)-4-hydroxy-N-methyl-2-(4-methylphenyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.786463
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.023177
• LogD (pH = 7.4): 5.0230074
• Log P: 5.023181
• 摩尔折射率: 120.1652 cm^3
• 极化性: 41.65512 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.7
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6