ethyl 1-{9,10-dimethoxy-4-oxo-4H,6H,7H-pyrimido[4,3-a]isoquinolin-2-yl}piperidine-4-carboxylate

• ChemBase编号: 203160
• 分子式: C22H27N3O5
• 平均质量: 413.46688
• 单一同位素质量: 413.19507098
• SMILES: c12n(c(=O)nc(c1)N1CCC(C(=O)OCC)CC1)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1nc(=O)n2c(c1)c1cc(OC)c(cc1CC2)OC
• InChI: InChI=1S/C22H27N3O5/c1-4-30-21(26)14-5-8-24(9-6-14)20-13-17-16-12-19(29-3)18(28-2)11-15(16)7-10-25(17)22(27)23-20/h11-14H,4-10H2,1-3H3
• InChIKey: VRFFTCJYPRIJKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{9,10-dimethoxy-4-oxo-4H,6H,7H-pyrimido[4,3-a]isoquinolin-2-yl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{9,10-dimethoxy-4-oxo-6H,7H-pyrimido[4,3-a]isoquinolin-2-yl}piperidine-4-carboxylate

登记号

• PubChem SID: 164259070
• PubChem CID: 1765802

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1239499
• LogD (pH = 7.4): 1.1239585
• Log P: 1.1239586
• 摩尔折射率: 112.7332 cm^3
• 极化性: 42.66439 Å^3
• 极化表面积: 80.67 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