4-hydroxy-2-methyl-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 771779
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: n1(c(ncc1)C)c1c(CNC(=O)c2c(nc(nc2)C)O)cccc1
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C17H17N5O2/c1-11-19-10-14(17(24)21-11)16(23)20-9-13-5-3-4-6-15(13)22-8-7-18-12(22)2/h3-8,10H,9H2,1-2H3,(H,20,23)(H,19,21,24)
• InChIKey: ZAHOEXKEWHIBEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.944232
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2034302
• LogD (pH = 7.4): 2.0923
• Log P: 2.2299874
• 摩尔折射率: 100.6179 cm^3
• 极化性: 34.03801 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.52
• LOG S: -2.86
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 4