N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide

• ChemBase编号: 824298
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(C(=O)NC(c2cc(c(cc2)C)C)c2cnccc2)c(nc(nc1)C)O
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)NC(c1ccc(c(c1)C)C)c1cccnc1
• InChI: InChI=1S/C20H20N4O2/c1-12-6-7-15(9-13(12)2)18(16-5-4-8-21-10-16)24-20(26)17-11-22-14(3)23-19(17)25/h4-11,18H,1-3H3,(H,24,26)(H,22,23,25)
• InChIKey: SGYFNKXRAFSSAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide
• 别名: N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.937818
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7785316
• LogD (pH = 7.4): 3.8421257
• Log P: 3.8431458
• 摩尔折射率: 100.4371 cm^3
• 极化性: 37.401276 Å^3
• 极化表面积: 88.0 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 2.97
• LOG S: -2.98
• 极化表面积: 88.0 Å^2