4-hydroxy-N-(3-hydroxy-3-phenylpropyl)-N-methyl-2-(3-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 497309
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(c(nc(nc1)c1cc(ccc1)C)O)C(=O)N(CCC(c1ccccc1)O)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(c(n1)O)C(=O)N(CCC(c1ccccc1)O)C
• InChI: InChI=1S/C22H23N3O3/c1-15-7-6-10-17(13-15)20-23-14-18(21(27)24-20)22(28)25(2)12-11-19(26)16-8-4-3-5-9-16/h3-10,13-14,19,26H,11-12H2,1-2H3,(H,23,24,27)
• InChIKey: RAIMHWNRPPIYRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.785775
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.3112984
• LogD (pH = 7.4): 4.311128
• Log P: 4.311302
• 摩尔折射率: 119.7813 cm^3
• 极化性: 41.598003 Å^3
• 极化表面积: 86.55 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: 2
• Log P: 2.32
• LOG S: -3.93
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 6