2-(2,3-dimethylphenoxy)-1-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 357642
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C2)C(=O)COc1c(c(ccc1)C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1cccnc1)COc1cccc(c1C)C
• InChI: InChI=1S/C21H22N4O2/c1-14-5-3-7-19(15(14)2)27-13-20(26)25-10-8-17-18(12-25)24-21(23-17)16-6-4-9-22-11-16/h3-7,9,11H,8,10,12-13H2,1-2H3,(H,23,24)
• InChIKey: DUXMRPGPBDMUBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethylphenoxy)-1-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-(2,3-dimethylphenoxy)-1-[2-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethanone
• 别名: 5-[(2,3-dimethylphenoxy)acetyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.449891
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.017557
• LogD (pH = 7.4): 2.183945
• Log P: 2.1865711
• 摩尔折射率: 113.5912 cm^3
• 极化性: 39.996346 Å^3
• 极化表面积: 71.11 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: 2.5
• LOG S: -3.98
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4