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

• ChemBase编号: 332614
• 分子式: C21H18N6O
• 平均质量: 370.40722
• 单一同位素质量: 370.15420923
• SMILES: c1(c(nc([nH]1)CNC(=O)c1nccnc1)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNC(=O)c1nccnc1
• InChI: InChI=1S/C21H18N6O/c1-14-5-7-15(8-6-14)19-20(16-4-2-3-9-23-16)27-18(26-19)13-25-21(28)17-12-22-10-11-24-17/h2-12H,13H2,1H3,(H,25,28)(H,26,27)
• InChIKey: DKQQTEDTNZZAOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrazine-2-carboxamide
• IUPAC传统名: N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrazine-2-carboxamide
• 别名: 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: 11.082564
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9314494
• LogD (pH = 7.4): 1.9587
• Log P: 1.9591386
• 摩尔折射率: 104.5319 cm^3
• 极化性: 42.417072 Å^3
• 极化表面积: 96.45 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: 3.01
• LOG S: -4.47
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5