7-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase编号: 780539
• 分子式: C16H14N4O3
• 平均质量: 310.30736
• 单一同位素质量: 310.10659033
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)C1c2nc[nH]c2CCN1
• Canonical SMILES: O=c1[nH]c2cc3OCOc3cc2cc1C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C16H14N4O3/c21-16-9(14-15-10(1-2-17-14)18-6-19-15)3-8-4-12-13(23-7-22-12)5-11(8)20-16/h3-6,14,17H,1-2,7H2,(H,18,19)(H,20,21)
• InChIKey: DUHGMQYFODMABS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC传统名: 7-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-2H,5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• 别名: 7-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl)[1,3]dioxolo[4,5-g]quinolin-6(5H)-one

理论计算性质

JChem

• Acid pKa: 12.832049
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.9522283
• LogD (pH = 7.4): 0.16245548
• Log P: 0.29147318
• 摩尔折射率: 83.698 cm^3
• 极化性: 31.297379 Å^3
• 极化表面积: 88.27 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.67
• LOG S: -2.2
• 极化表面积: 92.03 Å^2
• 可自由旋转的化学键: 1