4-hydroxy-N-(4-hydroxybutyl)-2-(4-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 693849
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: n1c(c(C(=O)NCCCCO)cnc1c1ccc(cc1)C)O
• Canonical SMILES: OCCCCNC(=O)c1cnc(nc1O)c1ccc(cc1)C
• InChI: InChI=1S/C16H19N3O3/c1-11-4-6-12(7-5-11)14-18-10-13(16(22)19-14)15(21)17-8-2-3-9-20/h4-7,10,20H,2-3,8-9H2,1H3,(H,17,21)(H,18,19,22)
• InChIKey: LEMOMKAFIWNGPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.797695
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.7647038
• LogD (pH = 7.4): 2.7645385
• Log P: 2.7647073
• 摩尔折射率: 95.2464 cm^3
• 极化性: 32.014835 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: 1.65
• LOG S: -2.81
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 6