2-ethyl-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-4-methyl-1H-imidazole

• ChemBase编号: 706426
• 分子式: C12H17N5
• 平均质量: 231.29688
• 单一同位素质量: 231.14839557
• SMILES: c1(C2c3nc[nH]c3CCN2)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)C1NCCc2c1nc[nH]2)C
• InChI: InChI=1S/C12H17N5/c1-3-9-16-7(2)10(17-9)12-11-8(4-5-13-12)14-6-15-11/h6,12-13H,3-5H2,1-2H3,(H,14,15)(H,16,17)
• InChIKey: ZOVYWVLOLDGRHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-4-methyl-1H-imidazole
• IUPAC传统名: 2-ethyl-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-5-methyl-3H-imidazole
• 别名: 4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.907446
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.1508305
• LogD (pH = 7.4): -0.2779415
• Log P: -0.08128407
• 摩尔折射率: 65.8854 cm^3
• 极化性: 25.158644 Å^3
• 极化表面积: 69.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.4
• LOG S: -0.85
• 极化表面积: 69.39 Å^2
• 可自由旋转的化学键: 2