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

• ChemBase编号: 209198
• 分子式: C21H20N2O5
• 平均质量: 380.3939
• 单一同位素质量: 380.13722175
• SMILES: c12n(c(=O)nc(c1)Oc1cc(OC)ccc1)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cccc(c1)Oc1nc(=O)n2c(c1)c1cc(OC)c(cc1CC2)OC
• InChI: InChI=1S/C21H20N2O5/c1-25-14-5-4-6-15(10-14)28-20-12-17-16-11-19(27-3)18(26-2)9-13(16)7-8-23(17)21(24)22-20/h4-6,9-12H,7-8H2,1-3H3
• InChIKey: KCKUDWSSUCQXGI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265108
• PubChem CID: 1785865

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4045177
• LogD (pH = 7.4): 2.4045177
• Log P: 2.4045177
• 摩尔折射率: 103.8299 cm^3
• 极化性: 39.51924 Å^3
• 极化表面积: 69.59 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