2-(4-ethylpiperazin-1-yl)-9,10-dimethoxy-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one

• ChemBase编号: 203665
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c12n(c(=O)nc(c1)N1CCN(CC1)CC)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: CCN1CCN(CC1)c1nc(=O)n2c(c1)c1cc(OC)c(cc1CC2)OC
• InChI: InChI=1S/C20H26N4O3/c1-4-22-7-9-23(10-8-22)19-13-16-15-12-18(27-3)17(26-2)11-14(15)5-6-24(16)20(25)21-19/h11-13H,4-10H2,1-3H3
• InChIKey: CXRNKHLRXXMCMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethylpiperazin-1-yl)-9,10-dimethoxy-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one
• IUPAC传统名: 2-(4-ethylpiperazin-1-yl)-9,10-dimethoxy-6H,7H-pyrimido[4,3-a]isoquinolin-4-one

登记号

• PubChem SID: 164259575
• PubChem CID: 1766796

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.624053
• LogD (pH = 7.4): 0.1270046
• Log P: 0.7520734
• 摩尔折射率: 105.6323 cm^3
• 极化性: 39.707344 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4
• 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