2,9,10-trimethoxy-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one

• ChemBase编号: 198709
• 分子式: C15H16N2O4
• 平均质量: 288.29854
• 单一同位素质量: 288.111007
• SMILES: c12n(c(=O)nc(c1)OC)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1nc(=O)n2c(c1)c1cc(OC)c(cc1CC2)OC
• InChI: InChI=1S/C15H16N2O4/c1-19-12-6-9-4-5-17-11(10(9)7-13(12)20-2)8-14(21-3)16-15(17)18/h6-8H,4-5H2,1-3H3
• InChIKey: NUNJFBVAELPRFW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254619
• PubChem CID: 907825

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8711638
• LogD (pH = 7.4): 0.8711638
• Log P: 0.8711638
• 摩尔折射率: 77.858 cm^3
• 极化性: 29.28483 Å^3
• 极化表面积: 60.36 Å^2
• 可自由旋转的化学键: 3
• 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