2-hydroxy-3-(2-methylphenoxy)-1-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one

• ChemBase编号: 722799
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C(=O)C(COc1c(C)cccc1)O)C2
• Canonical SMILES: OC(C(=O)N1CCc2c(C1)nc([nH]2)c1cccnc1)COc1ccccc1C
• InChI: InChI=1S/C21H22N4O3/c1-14-5-2-3-7-19(14)28-13-18(26)21(27)25-10-8-16-17(12-25)24-20(23-16)15-6-4-9-22-11-15/h2-7,9,11,18,26H,8,10,12-13H2,1H3,(H,23,24)
• InChIKey: KGZLVSWFRSHOMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-3-(2-methylphenoxy)-1-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one
• IUPAC传统名: 2-hydroxy-3-(2-methylphenoxy)-1-[2-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one
• 别名: 3-(2-methylphenoxy)-1-oxo-1-(2-pyridin-3-yl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)propan-2-ol

理论计算性质

JChem

• Acid pKa: 11.401442
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0259907
• LogD (pH = 7.4): 1.1923734
• Log P: 1.195004
• 摩尔折射率: 114.5876 cm^3
• 极化性: 40.69551 Å^3
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.79
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 5