5-hydroxy-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrazine-2-carboxamide

• ChemBase编号: 394282
• 分子式: C21H18N6O2
• 平均质量: 386.40662
• 单一同位素质量: 386.14912385
• SMILES: c1(c(nc([nH]1)CNC(=O)c1ncc(nc1)O)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNC(=O)c1ncc(nc1)O
• InChI: InChI=1S/C21H18N6O2/c1-13-5-7-14(8-6-13)19-20(15-4-2-3-9-22-15)27-17(26-19)11-25-21(29)16-10-24-18(28)12-23-16/h2-10,12H,11H2,1H3,(H,24,28)(H,25,29)(H,26,27)
• InChIKey: LGJDFMVIMWIMEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrazine-2-carboxamide
• IUPAC传统名: 5-hydroxy-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrazine-2-carboxamide
• 别名: 5-hydroxy-N-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.688596
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.2223153
• LogD (pH = 7.4): 2.2474844
• Log P: 2.2500308
• 摩尔折射率: 106.8263 cm^3
• 极化性: 43.003597 Å^3
• 极化表面积: 116.68 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: 6
• 质子供体: 3
• Log P: 2.66
• LOG S: -4.29
• 极化表面积: 116.68 Å^2
• 可自由旋转的化学键: 5