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

• ChemBase编号: 449390
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c1(C(=O)N(Cc2c(C)cccc2)C)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)N(Cc1ccccc1C)C
• InChI: InChI=1S/C21H21N3O2/c1-14-8-10-16(11-9-14)19-22-12-18(20(25)23-19)21(26)24(3)13-17-7-5-4-6-15(17)2/h4-12H,13H2,1-3H3,(H,22,23,25)
• InChIKey: DLRVHPDQIGRHBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.369284
• LogD (pH = 7.4): 5.3691144
• Log P: 5.369288
• 摩尔折射率: 113.9946 cm^3
• 极化性: 39.067192 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false
• Acid pKa: 10.786531

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.49
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4