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

• ChemBase编号: 641025
• 分子式: C22H24N6
• 平均质量: 372.46616
• 单一同位素质量: 372.2062448
• SMILES: c1(C2c3c([nH]cn3)CCN2Cc2cnccc2)nc2c(n1C(C)C)cccc2
• Canonical SMILES: CC(n1c(nc2c1cccc2)C1N(CCc2c1nc[nH]2)Cc1cccnc1)C
• InChI: InChI=1S/C22H24N6/c1-15(2)28-19-8-4-3-7-17(19)26-22(28)21-20-18(24-14-25-20)9-11-27(21)13-16-6-5-10-23-12-16/h3-8,10,12,14-15,21H,9,11,13H2,1-2H3,(H,24,25)
• InChIKey: PVFGGUWDJKBCDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.902499
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9067367
• LogD (pH = 7.4): 2.6721418
• Log P: 2.7129247
• 摩尔折射率: 109.5962 cm^3
• 极化性: 43.299667 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: 2.16
• LOG S: -1.45
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4