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

• ChemBase编号: 828933
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: n1c(c(C(=O)NCC(c2cc(OC)ccc2)O)cnc1c1ccc(cc1)C)O
• Canonical SMILES: COc1cccc(c1)C(CNC(=O)c1cnc(nc1O)c1ccc(cc1)C)O
• InChI: InChI=1S/C21H21N3O4/c1-13-6-8-14(9-7-13)19-22-11-17(21(27)24-19)20(26)23-12-18(25)15-4-3-5-16(10-15)28-2/h3-11,18,25H,12H2,1-2H3,(H,23,26)(H,22,24,27)
• InChIKey: VPYRRPWFNGFSBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.7942705
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.8065717
• LogD (pH = 7.4): 3.8064053
• Log P: 3.8065755
• 摩尔折射率: 116.4824 cm^3
• 极化性: 40.435234 Å^3
• 极化表面积: 104.57 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: 6
• 质子供体: 3
• Log P: 2.84
• LOG S: -4.39
• 极化表面积: 104.57 Å^2
• 可自由旋转的化学键: 6