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

• ChemBase编号: 826272
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c(c(C(=O)NC(c2n(ccn2)C)CCC)cnc1c1cc(ccc1)C)O
• Canonical SMILES: CCCC(c1nccn1C)NC(=O)c1cnc(nc1O)c1cccc(c1)C
• InChI: InChI=1S/C20H23N5O2/c1-4-6-16(18-21-9-10-25(18)3)23-19(26)15-12-22-17(24-20(15)27)14-8-5-7-13(2)11-14/h5,7-12,16H,4,6H2,1-3H3,(H,23,26)(H,22,24,27)
• InChIKey: DXSGZRGCDNDSHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.784395
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7881675
• LogD (pH = 7.4): 4.302176
• Log P: 4.3178844
• 摩尔折射率: 114.8541 cm^3
• 极化性: 39.557575 Å^3
• 极化表面积: 92.93 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: 2
• Log P: 2.96
• LOG S: -4.39
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6