3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-5,6,7-trimethoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 736041
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c1(c(=O)[nH]c2c(c1)c(c(c(c2)OC)OC)OC)C1c2nc[nH]c2CCN1
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(c(=O)[nH]2)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C18H20N4O4/c1-24-13-7-12-9(16(25-2)17(13)26-3)6-10(18(23)22-12)14-15-11(4-5-19-14)20-8-21-15/h6-8,14,19H,4-5H2,1-3H3,(H,20,21)(H,22,23)
• InChIKey: DTNWKHZHLPKNHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.779172
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.0297321
• LogD (pH = 7.4): 0.07115516
• Log P: 0.19522591
• 摩尔折射率: 97.3207 cm^3
• 极化性: 36.39569 Å^3
• 极化表面积: 97.5 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: 6
• 质子供体: 3
• Log P: -0.8
• LOG S: -2.42
• 极化表面积: 101.26 Å^2
• 可自由旋转的化学键: 4