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

• ChemBase编号: 208601
• 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)Oc1c(ccc(c1)C=O)OC)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: O=Cc1ccc(c(c1)Oc1nc(=O)n2c(c1)c1cc(OC)c(cc1CC2)OC)OC
• InChI: InChI=1S/C22H20N2O6/c1-27-17-5-4-13(12-25)8-20(17)30-21-11-16-15-10-19(29-3)18(28-2)9-14(15)6-7-24(16)22(26)23-21/h4-5,8-12H,6-7H2,1-3H3
• InChIKey: BQGXKCLNXUFQOY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264511
• PubChem CID: 1784753

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.11702
• LogD (pH = 7.4): 2.11702
• Log P: 2.11702
• 摩尔折射率: 110.4139 cm^3
• 极化性: 41.439102 Å^3
• 极化表面积: 86.66 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