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

• ChemBase编号: 669393
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(C(NC(=O)c2c(nc(nc2)c2ccc(cc2)C)O)C(C)C)n(ccn1)C
• Canonical SMILES: CC(C(c1nccn1C)NC(=O)c1cnc(nc1O)c1ccc(cc1)C)C
• InChI: InChI=1S/C20H23N5O2/c1-12(2)16(18-21-9-10-25(18)4)23-19(26)15-11-22-17(24-20(15)27)14-7-5-13(3)6-8-14/h5-12,16H,1-4H3,(H,23,26)(H,22,24,27)
• InChIKey: UGZWAUQLQJVDRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.788958
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7522113
• LogD (pH = 7.4): 4.263042
• Log P: 4.278546
• 摩尔折射率: 114.7247 cm^3
• 极化性: 39.556576 Å^3
• 极化表面积: 92.93 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: 2
• Log P: 2.78
• LOG S: -4.24
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5