4-hydroxy-N-(2-hydroxyethyl)-2-(4-methylphenyl)-N-(2-methylpropyl)pyrimidine-5-carboxamide

• ChemBase编号: 525524
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(C(=O)N(CC(C)C)CCO)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: OCCN(C(=O)c1cnc(nc1O)c1ccc(cc1)C)CC(C)C
• InChI: InChI=1S/C18H23N3O3/c1-12(2)11-21(8-9-22)18(24)15-10-19-16(20-17(15)23)14-6-4-13(3)5-7-14/h4-7,10,12,22H,8-9,11H2,1-3H3,(H,19,20,23)
• InChIKey: OPKSMMZGWDCCSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-(2-hydroxyethyl)-2-(4-methylphenyl)-N-(2-methylpropyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-(2-hydroxyethyl)-2-(4-methylphenyl)-N-(2-methylpropyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-(2-hydroxyethyl)-N-isobutyl-2-(4-methylphenyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.7855425
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.675585
• LogD (pH = 7.4): 3.675415
• Log P: 3.6755888
• 摩尔折射率: 104.3773 cm^3
• 极化性: 35.69274 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: 1.78
• LOG S: -3.12
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 6