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

• ChemBase编号: 200645
• 分子式: C14H14N2O4
• 平均质量: 274.27196
• 单一同位素质量: 274.09535694
• SMILES: c12n(c(=O)nc(c1)O)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(O)nc1=O
• InChI: InChI=1S/C14H14N2O4/c1-19-11-5-8-3-4-16-10(7-13(17)15-14(16)18)9(8)6-12(11)20-2/h5-7H,3-4H2,1-2H3,(H,15,17,18)
• InChIKey: HLTDPZGESWXQLF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256555
• PubChem CID: 908572

理论计算性质

• Acid pKa: 7.452735
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.75352234
• LogD (pH = 7.4): 0.48298755
• Log P: 0.75833637
• 摩尔折射率: 73.1068 cm^3
• 极化性: 27.208416 Å^3
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds