N-[(5-ethylpyridin-2-yl)methyl]-4-hydroxy-N-methyl-2-(4-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 531170
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(C(=O)N(Cc2ncc(cc2)CC)C)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)c1cnc(nc1O)c1ccc(cc1)C)C
• InChI: InChI=1S/C21H22N4O2/c1-4-15-7-10-17(22-11-15)13-25(3)21(27)18-12-23-19(24-20(18)26)16-8-5-14(2)6-9-16/h5-12H,4,13H2,1-3H3,(H,23,24,26)
• InChIKey: CBPOFQBVKWNILN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.785249
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.665733
• LogD (pH = 7.4): 4.714033
• Log P: 4.7148705
• 摩尔折射率: 115.9165 cm^3
• 极化性: 40.00346 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: 2.27
• LOG S: -2.48
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 5