9,10-dimethoxy-2-(2-methylpropoxy)-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one

• ChemBase编号: 208092
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c12n(c(=O)nc(c1)OCC(C)C)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(OCC(C)C)nc1=O
• InChI: InChI=1S/C18H22N2O4/c1-11(2)10-24-17-9-14-13-8-16(23-4)15(22-3)7-12(13)5-6-20(14)18(21)19-17/h7-9,11H,5-6,10H2,1-4H3
• InChIKey: NPWKVDGKGOIKQG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264002
• PubChem CID: 1782672

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1154668
• LogD (pH = 7.4): 2.1154668
• Log P: 2.1154668
• 摩尔折射率: 91.6022 cm^3
• 极化性: 34.790146 Å^3
• 极化表面积: 60.36 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