4-hydroxy-N-methyl-2-(4-methylphenyl)-N-[1-(pyridin-2-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 397290
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: C(=O)(c1c(nc(nc1)c1ccc(cc1)C)O)N(C(c1ncccc1)C)C
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)N(C(c1ccccn1)C)C
• InChI: InChI=1S/C20H20N4O2/c1-13-7-9-15(10-8-13)18-22-12-16(19(25)23-18)20(26)24(3)14(2)17-6-4-5-11-21-17/h4-12,14H,1-3H3,(H,22,23,25)
• InChIKey: VQZZHFXTLZYGHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-methyl-2-(4-methylphenyl)-N-[1-(pyridin-2-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-methyl-2-(4-methylphenyl)-N-[1-(pyridin-2-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-methyl-2-(4-methylphenyl)-N-(1-pyridin-2-ylethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.782457
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.3047066
• LogD (pH = 7.4): 4.318956
• Log P: 4.31932
• 摩尔折射率: 110.7682 cm^3
• 极化性: 38.238644 Å^3
• 极化表面积: 79.21 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: 1
• Log P: 1.63
• LOG S: -1.83
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 4