4-hydroxy-N-[3-hydroxy-1-(4-methylphenyl)propyl]-2-(3-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 826465
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: n1c(c(C(=O)NC(c2ccc(cc2)C)CCO)cnc1c1cc(ccc1)C)O
• Canonical SMILES: OCCC(c1ccc(cc1)C)NC(=O)c1cnc(nc1O)c1cccc(c1)C
• InChI: InChI=1S/C22H23N3O3/c1-14-6-8-16(9-7-14)19(10-11-26)24-21(27)18-13-23-20(25-22(18)28)17-5-3-4-15(2)12-17/h3-9,12-13,19,26H,10-11H2,1-2H3,(H,24,27)(H,23,25,28)
• InChIKey: FZDIDFQNVCWHBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[3-hydroxy-1-(4-methylphenyl)propyl]-2-(3-methylphenyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[3-hydroxy-1-(4-methylphenyl)propyl]-2-(3-methylphenyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[3-hydroxy-1-(4-methylphenyl)propyl]-2-(3-methylphenyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.787876
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.5755186
• LogD (pH = 7.4): 4.5753493
• Log P: 4.575522
• 摩尔折射率: 119.9258 cm^3
• 极化性: 41.522137 Å^3
• 极化表面积: 95.34 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: 3
• Log P: 3.85
• LOG S: -5.24
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 6