5-({2-hydroxy-9,10-dimethoxy-4-oxo-4H,6H,7H-pyrimido[4,3-a]isoquinolin-1-yl}methylidene)-1,3-dimethyl-1,3-diazinane-2,4,6-trione

• ChemBase编号: 206254
• 分子式: C21H20N4O7
• 平均质量: 440.4061
• 单一同位素质量: 440.133199
• SMILES: C1(=Cc2c3n(c(=O)nc2O)CCc2c3cc(c(c2)OC)OC)C(=O)N(C(=O)N(C1=O)C)C
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2c(C=C2C(=O)N(C)C(=O)N(C2=O)C)c(O)nc1=O
• InChI: InChI=1S/C21H20N4O7/c1-23-18(27)13(19(28)24(2)21(23)30)8-12-16-11-9-15(32-4)14(31-3)7-10(11)5-6-25(16)20(29)22-17(12)26/h7-9H,5-6H2,1-4H3,(H,22,26,29)
• InChIKey: CFUIEYIXWSEPIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({2-hydroxy-9,10-dimethoxy-4-oxo-4H,6H,7H-pyrimido[4,3-a]isoquinolin-1-yl}methylidene)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
• IUPAC传统名: 5-({2-hydroxy-9,10-dimethoxy-4-oxo-6H,7H-pyrimido[4,3-a]isoquinolin-1-yl}methylidene)-1,3-dimethyl-1,3-diazinane-2,4,6-trione

登记号

• PubChem SID: 164262164
• PubChem CID: 1807255

理论计算性质

• Acid pKa: 7.33473
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.19103086
• LogD (pH = 7.4): -0.51946545
• Log P: -0.18472467
• 摩尔折射率: 112.2793 cm^3
• 极化性: 41.750866 Å^3
• 极化表面积: 129.05 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