4-hydroxy-2-methyl-N-(4-phenylbutyl)pyrimidine-5-carboxamide

• ChemBase编号: 641401
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: c1(c(nc(nc1)C)O)C(=O)NCCCCc1ccccc1
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)NCCCCc1ccccc1
• InChI: InChI=1S/C16H19N3O2/c1-12-18-11-14(16(21)19-12)15(20)17-10-6-5-9-13-7-3-2-4-8-13/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,17,20)(H,18,19,21)
• InChIKey: DGXFVXGUKRDCOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.948187
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4055202
• LogD (pH = 7.4): 3.4054062
• Log P: 3.4055257
• 摩尔折射率: 82.1858 cm^3
• 极化性: 30.635893 Å^3
• 极化表面积: 75.11 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: 4
• 质子供体: 2
• Log P: 2.5
• LOG S: -3.42
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 6