2-(2H-1,3-benzodioxol-5-ylmethoxy)-9,10-dimethoxy-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one

• ChemBase编号: 207936
• 分子式: C22H20N2O6
• 平均质量: 408.404
• 单一同位素质量: 408.13213637
• SMILES: c12n(c(=O)nc(c1)OCc1cc3c(OCO3)cc1)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2CCn3c(c2cc1OC)cc(nc3=O)OCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H20N2O6/c1-26-18-8-14-5-6-24-16(15(14)9-19(18)27-2)10-21(23-22(24)25)28-11-13-3-4-17-20(7-13)30-12-29-17/h3-4,7-10H,5-6,11-12H2,1-2H3
• InChIKey: DWZWTALGDSXSNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-ylmethoxy)-9,10-dimethoxy-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-ylmethoxy)-9,10-dimethoxy-6H,7H-pyrimido[4,3-a]isoquinolin-4-one

登记号

• PubChem SID: 164263846
• PubChem CID: 1781894

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2188704
• LogD (pH = 7.4): 2.2188704
• Log P: 2.2188704
• 摩尔折射率: 108.2375 cm^3
• 极化性: 41.34927 Å^3
• 极化表面积: 78.82 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