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

• ChemBase编号: 821228
• 分子式: C21H22N6
• 平均质量: 358.43958
• 单一同位素质量: 358.19059473
• SMILES: N1(C(c2c(nc[nH]2)CC1)c1cnccc1)Cc1nc2c([nH]1)c(c(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1C)[nH]c(n2)CN1CCc2c(C1c1cccnc1)[nH]cn2
• InChI: InChI=1S/C21H22N6/c1-13-5-6-17-19(14(13)2)26-18(25-17)11-27-9-7-16-20(24-12-23-16)21(27)15-4-3-8-22-10-15/h3-6,8,10,12,21H,7,9,11H2,1-2H3,(H,23,24)(H,25,26)
• InChIKey: PIHYSYAOVYYUDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.059319
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2852858
• LogD (pH = 7.4): 2.419392
• Log P: 2.463194
• 摩尔折射率: 105.2232 cm^3
• 极化性: 41.37678 Å^3
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.06
• LOG S: -1.26
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 3