4-hydroxy-N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methyl-2-(4-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 388378
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c1(C(=O)N(Cc2cc(c(cc2)OC)O)C)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: COc1ccc(cc1O)CN(C(=O)c1cnc(nc1O)c1ccc(cc1)C)C
• InChI: InChI=1S/C21H21N3O4/c1-13-4-7-15(8-5-13)19-22-11-16(20(26)23-19)21(27)24(2)12-14-6-9-18(28-3)17(25)10-14/h4-11,25H,12H2,1-3H3,(H,22,23,26)
• InChIKey: BCOUYDCVSNYVIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methyl-2-(4-methylphenyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methyl-2-(4-methylphenyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-(3-hydroxy-4-methoxybenzyl)-N-methyl-2-(4-methylphenyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.802625
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.3939233
• LogD (pH = 7.4): 4.392242
• Log P: 4.393946
• 摩尔折射率: 117.3975 cm^3
• 极化性: 40.423275 Å^3
• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.45
• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 5