2-{5-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1H-1,3-benzodiazole

• ChemBase编号: 465747
• 分子式: C20H23N7
• 平均质量: 361.44352
• 单一同位素质量: 361.20149377
• SMILES: c1(C2N(Cc3[nH]c(nc3C)CC)CCc3c2nc[nH]3)nc2c([nH]1)cccc2
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCc2c(C1c1nc3c([nH]1)cccc3)nc[nH]2)C
• InChI: InChI=1S/C20H23N7/c1-3-17-23-12(2)16(24-17)10-27-9-8-15-18(22-11-21-15)19(27)20-25-13-6-4-5-7-14(13)26-20/h4-7,11,19H,3,8-10H2,1-2H3,(H,21,22)(H,23,24)(H,25,26)
• InChIKey: HAYQNCXTKUBKGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.24028
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.2875312
• LogD (pH = 7.4): 1.5344522
• Log P: 1.6900401
• 摩尔折射率: 104.1804 cm^3
• 极化性: 40.9163 Å^3
• 极化表面积: 89.28 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: 3
• Log P: 0.67
• LOG S: -1.4
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 4