4-hydroxy-2-methyl-N-(2-methylpropyl)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 602152
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(C(=O)N(Cc2ncccc2)CC(C)C)c(nc(nc1)C)O
• Canonical SMILES: CC(CN(C(=O)c1cnc(nc1O)C)Cc1ccccn1)C
• InChI: InChI=1S/C16H20N4O2/c1-11(2)9-20(10-13-6-4-5-7-17-13)16(22)14-8-18-12(3)19-15(14)21/h4-8,11H,9-10H2,1-3H3,(H,18,19,21)
• InChIKey: NHQZQWXMSQEIQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.935036
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6577878
• LogD (pH = 7.4): 2.675218
• Log P: 2.6755717
• 摩尔折射率: 84.1906 cm^3
• 极化性: 31.662521 Å^3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.35
• LOG S: -1.7
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 5