2-hydroxy-9,10-dimethoxy-4-oxo-4H,6H,7H-pyrimido[4,3-a]isoquinoline-1-carbaldehyde

• ChemBase编号: 203655
• 分子式: C15H14N2O5
• 平均质量: 302.28206
• 单一同位素质量: 302.09027156
• SMILES: c12n(c(=O)nc(c1C=O)O)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2c(C=O)c(O)nc1=O
• InChI: InChI=1S/C15H14N2O5/c1-21-11-5-8-3-4-17-13(9(8)6-12(11)22-2)10(7-18)14(19)16-15(17)20/h5-7H,3-4H2,1-2H3,(H,16,19,20)
• InChIKey: HBJHUJYZKAJOFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-9,10-dimethoxy-4-oxo-4H,6H,7H-pyrimido[4,3-a]isoquinoline-1-carbaldehyde
• IUPAC传统名: 2-hydroxy-9,10-dimethoxy-4-oxo-6H,7H-pyrimido[4,3-a]isoquinoline-1-carbaldehyde

登记号

• PubChem SID: 164259565
• PubChem CID: 1766780

理论计算性质

• Acid pKa: 6.2311254
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.11300242
• LogD (pH = 7.4): -1.0085056
• Log P: 0.18696322
• 摩尔折射率: 78.2557 cm^3
• 极化性: 29.163269 Å^3
• 极化表面积: 88.43 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