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

• ChemBase编号: 202667
• 分子式: C22H21N3O5
• 平均质量: 407.41924
• 单一同位素质量: 407.14812079
• SMILES: c12n(c(=O)nc(c1)Nc1ccc(C(=O)OC)cc1)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)Nc1nc(=O)n2c(c1)c1cc(OC)c(cc1CC2)OC
• InChI: InChI=1S/C22H21N3O5/c1-28-18-10-14-8-9-25-17(16(14)11-19(18)29-2)12-20(24-22(25)27)23-15-6-4-13(5-7-15)21(26)30-3/h4-7,10-12H,8-9H2,1-3H3,(H,23,24,27)
• InChIKey: ALUTZOPMFWCTSC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258577
• PubChem CID: 1764417

理论计算性质

• Acid pKa: 19.304018
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1961145
• LogD (pH = 7.4): 2.1961153
• Log P: 2.1961153
• 摩尔折射率: 113.1226 cm^3
• 极化性: 41.894646 Å^3
• 极化表面积: 89.46 Å^2
• 可自由旋转的化学键: 6
• 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