2-tert-butyl-4-hydroxy-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 742441
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: n1c(c(C(=O)NCc2ccncc2)cnc1C(C)(C)C)O
• Canonical SMILES: O=C(c1cnc(nc1O)C(C)(C)C)NCc1ccncc1
• InChI: InChI=1S/C15H18N4O2/c1-15(2,3)14-18-9-11(13(21)19-14)12(20)17-8-10-4-6-16-7-5-10/h4-7,9H,8H2,1-3H3,(H,17,20)(H,18,19,21)
• InChIKey: QWWUDTQUPAKKPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.883714
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.721933
• LogD (pH = 7.4): 2.8307414
• Log P: 2.8325262
• 摩尔折射率: 79.7743 cm^3
• 极化性: 29.824165 Å^3
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.24
• LOG S: -1.05
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 4