2-hydroxy-4-methyl-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}benzamide

• ChemBase编号: 684726
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(C(=O)NC(c2c(nc(nc2)c2ccncc2)C)C)c(cc(cc1)C)O
• Canonical SMILES: Cc1ccc(c(c1)O)C(=O)NC(c1cnc(nc1C)c1ccncc1)C
• InChI: InChI=1S/C20H20N4O2/c1-12-4-5-16(18(25)10-12)20(26)24-14(3)17-11-22-19(23-13(17)2)15-6-8-21-9-7-15/h4-11,14,25H,1-3H3,(H,24,26)
• InChIKey: ZXDHIESPYRVCBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-4-methyl-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}benzamide
• IUPAC传统名: 2-hydroxy-4-methyl-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}benzamide
• 别名: 2-hydroxy-4-methyl-N-[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 8.289793
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.381547
• LogD (pH = 7.4): 3.3325372
• Log P: 3.3849742
• 摩尔折射率: 110.5966 cm^3
• 极化性: 38.15657 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: 3.39
• LOG S: -4.05
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 4