methyl 2-({9,10-dimethoxy-4-oxo-4H,6H,7H-pyrimido[4,3-a]isoquinolin-2-yl}amino)-4,5-dimethoxybenzoate

• ChemBase编号: 209015
• 分子式: C24H25N3O7
• 平均质量: 467.4712
• 单一同位素质量: 467.16925016
• SMILES: c12n(c(=O)nc(c1)Nc1c(cc(c(c1)OC)OC)C(=O)OC)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COC(=O)c1cc(OC)c(cc1Nc1nc(=O)n2c(c1)c1cc(OC)c(cc1CC2)OC)OC
• InChI: InChI=1S/C24H25N3O7/c1-30-18-8-13-6-7-27-17(14(13)9-19(18)31-2)12-22(26-24(27)29)25-16-11-21(33-4)20(32-3)10-15(16)23(28)34-5/h8-12H,6-7H2,1-5H3,(H,25,26,29)
• InChIKey: YHASDGWANMIAES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({9,10-dimethoxy-4-oxo-4H,6H,7H-pyrimido[4,3-a]isoquinolin-2-yl}amino)-4,5-dimethoxybenzoate
• IUPAC传统名: methyl 2-({9,10-dimethoxy-4-oxo-6H,7H-pyrimido[4,3-a]isoquinolin-2-yl}amino)-4,5-dimethoxybenzoate

登记号

• PubChem SID: 164264925
• PubChem CID: 1808188

理论计算性质

• Acid pKa: 18.119225
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.5307722
• LogD (pH = 7.4): 2.5307727
• Log P: 2.5307727
• 摩尔折射率: 126.049 cm^3
• 极化性: 46.977673 Å^3
• 极化表面积: 107.92 Å^2
• 可自由旋转的化学键: 8
• 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