1-(2,5-dimethoxyphenyl)-5-oxo-7-(pyridin-3-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-b]pyridine-3-carboxylic acid

• ChemBase编号: 224250
• 分子式: C21H19N3O5
• 平均质量: 393.39266
• 单一同位素质量: 393.13247072
• SMILES: n1(c2c(c(c1)C(=O)O)NC(=O)CC2c1cnccc1)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)n1cc(c2c1C(CC(=O)N2)c1cccnc1)C(=O)O)OC
• InChI: InChI=1S/C21H19N3O5/c1-28-13-5-6-17(29-2)16(8-13)24-11-15(21(26)27)19-20(24)14(9-18(25)23-19)12-4-3-7-22-10-12/h3-8,10-11,14H,9H2,1-2H3,(H,23,25)(H,26,27)
• InChIKey: HGKPGKDUZAIKGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dimethoxyphenyl)-5-oxo-7-(pyridin-3-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
• IUPAC传统名: 1-(2,5-dimethoxyphenyl)-5-oxo-7-(pyridin-3-yl)-4H,6H,7H-pyrrolo[3,2-b]pyridine-3-carboxylic acid

登记号

• PubChem SID: 164280160
• PubChem CID: 51052235

理论计算性质

• Acid pKa: 3.7100117
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.0064535704
• LogD (pH = 7.4): -1.6041601
• Log P: 0.62828475
• 摩尔折射率: 116.5621 cm^3
• 极化性: 40.387363 Å^3
• 极化表面积: 102.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds