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

• ChemBase编号: 210632
• 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)OCCCC)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: CCCCOc1nc(=O)n2c(c1)c1cc(OC)c(cc1CC2)OC
• InChI: InChI=1S/C18H22N2O4/c1-4-5-8-24-17-11-14-13-10-16(23-3)15(22-2)9-12(13)6-7-20(14)18(21)19-17/h9-11H,4-8H2,1-3H3
• InChIKey: VGPAEDVQYWXQOM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266542
• PubChem CID: 1793644

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1950629
• LogD (pH = 7.4): 2.1950629
• Log P: 2.1950629
• 摩尔折射率: 91.7316 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: 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