4-hydroxy-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-2-(4-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 409261
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(c(nc(nc1)c1ccc(cc1)C)O)C(=O)N(CCCc1n(ccn1)C)C
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)N(CCCc1nccn1C)C
• InChI: InChI=1S/C20H23N5O2/c1-14-6-8-15(9-7-14)18-22-13-16(19(26)23-18)20(27)25(3)11-4-5-17-21-10-12-24(17)2/h6-10,12-13H,4-5,11H2,1-3H3,(H,22,23,26)
• InChIKey: VPTOBELOESDZAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-2-(4-methylphenyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-methyl-N-[3-(1-methylimidazol-2-yl)propyl]-2-(4-methylphenyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-2-(4-methylphenyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.791112
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8069808
• LogD (pH = 7.4): 3.540686
• Log P: 3.5806074
• 摩尔折射率: 115.5863 cm^3
• 极化性: 39.557964 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.86
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6