2-{[5-(2-ethyl-4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-5-methylpyrazine

• ChemBase编号: 455522
• 分子式: C21H22N6
• 平均质量: 358.43958
• 单一同位素质量: 358.19059473
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2ncc(nc2)C)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)c1n(cnc1c1ccccc1)Cc1cnc(cn1)C)C
• InChI: InChI=1S/C21H22N6/c1-4-18-25-15(3)19(26-18)21-20(16-8-6-5-7-9-16)24-13-27(21)12-17-11-22-14(2)10-23-17/h5-11,13H,4,12H2,1-3H3,(H,25,26)
• InChIKey: MEYRIOASYQHQHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(2-ethyl-4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-5-methylpyrazine
• IUPAC传统名: 2-{[5-(2-ethyl-5-methyl-3H-imidazol-4-yl)-4-phenylimidazol-1-yl]methyl}-5-methylpyrazine
• 别名: 2-ethyl-5-methyl-3'-[(5-methylpyrazin-2-yl)methyl]-5'-phenyl-3H,3'H-4,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 13.369225
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9917048
• LogD (pH = 7.4): 1.8969152
• Log P: 1.9372262
• 摩尔折射率: 104.5469 cm^3
• 极化性: 42.604065 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.81
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5