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

• ChemBase编号: 199759
• 分子式: C17H20N2O5
• 平均质量: 332.3511
• 单一同位素质量: 332.13722175
• SMILES: c12n(c(=O)nc(c1)OCCCO)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: OCCCOc1nc(=O)n2c(c1)c1cc(OC)c(cc1CC2)OC
• InChI: InChI=1S/C17H20N2O5/c1-22-14-8-11-4-5-19-13(12(11)9-15(14)23-2)10-16(18-17(19)21)24-7-3-6-20/h8-10,20H,3-7H2,1-2H3
• InChIKey: DGVMDRUSUQUEFG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255669
• PubChem CID: 1756125

理论计算性质

• Acid pKa: 15.898655
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2410215
• LogD (pH = 7.4): 0.2410215
• Log P: 0.2410215
• 摩尔折射率: 89.0157 cm^3
• 极化性: 33.605316 Å^3
• 极化表面积: 80.59 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