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

• ChemBase编号: 385109
• 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(OC)cccc2)Cc2c(C)cccc2)c(nc(nc1)C)O
• Canonical SMILES: COc1ccccc1CN(C(=O)c1cnc(nc1O)C)Cc1ccccc1C
• InChI: InChI=1S/C22H23N3O3/c1-15-8-4-5-9-17(15)13-25(14-18-10-6-7-11-20(18)28-3)22(27)19-12-23-16(2)24-21(19)26/h4-12H,13-14H2,1-3H3,(H,23,24,26)
• InChIKey: OUUMKYPHLDLBPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.932282
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.555893
• LogD (pH = 7.4): 4.555774
• Log P: 4.555898
• 摩尔折射率: 109.2425 cm^3
• 极化性: 40.896374 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.12
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6