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

• ChemBase编号: 512871
• 分子式: C22H24N6
• 平均质量: 372.46616
• 单一同位素质量: 372.2062448
• SMILES: c1(n(c2c(n1)cccc2)C(C)C)CN1C(c2c([nH]cn2)CC1)c1ccncc1
• Canonical SMILES: CC(n1c(CN2CCc3c(C2c2ccncc2)nc[nH]3)nc2c1cccc2)C
• InChI: InChI=1S/C22H24N6/c1-15(2)28-19-6-4-3-5-17(19)26-20(28)13-27-12-9-18-21(25-14-24-18)22(27)16-7-10-23-11-8-16/h3-8,10-11,14-15,22H,9,12-13H2,1-2H3,(H,24,25)
• InChIKey: WUHMGWNOFLVAPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.938899
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5245503
• LogD (pH = 7.4): 2.3618867
• Log P: 2.4085464
• 摩尔折射率: 109.446 cm^3
• 极化性: 43.29892 Å^3
• 极化表面积: 62.63 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: 2.57
• LOG S: -1.8
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4