ethyl 4-({9,10-dimethoxy-4-oxo-4H,6H,7H-pyrimido[4,3-a]isoquinolin-2-yl}amino)benzoate

• ChemBase编号: 203021
• 分子式: C23H23N3O5
• 平均质量: 421.44582
• 单一同位素质量: 421.16377085
• SMILES: c12n(c(=O)nc(c1)Nc1ccc(C(=O)OCC)cc1)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: CCOC(=O)c1ccc(cc1)Nc1nc(=O)n2c(c1)c1cc(OC)c(cc1CC2)OC
• InChI: InChI=1S/C23H23N3O5/c1-4-31-22(27)14-5-7-16(8-6-14)24-21-13-18-17-12-20(30-3)19(29-2)11-15(17)9-10-26(18)23(28)25-21/h5-8,11-13H,4,9-10H2,1-3H3,(H,24,25,28)
• InChIKey: RKKPSOHBDMBDQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({9,10-dimethoxy-4-oxo-4H,6H,7H-pyrimido[4,3-a]isoquinolin-2-yl}amino)benzoate
• IUPAC传统名: ethyl 4-({9,10-dimethoxy-4-oxo-6H,7H-pyrimido[4,3-a]isoquinolin-2-yl}amino)benzoate

登记号

• PubChem SID: 164258931
• PubChem CID: 1765546

理论计算性质

• Acid pKa: 19.301537
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5529225
• LogD (pH = 7.4): 2.5529232
• Log P: 2.5529232
• 摩尔折射率: 117.8712 cm^3
• 极化性: 43.730495 Å^3
• 极化表面积: 89.46 Å^2
• 可自由旋转的化学键: 7
• 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