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

• ChemBase编号: 207696
• 分子式: C21H19N3O5
• 平均质量: 393.39266
• 单一同位素质量: 393.13247072
• SMILES: c12n(c(=O)nc(c1)Nc1ccc(C(=O)O)cc1)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(Nc2ccc(cc2)C(=O)O)nc1=O
• InChI: InChI=1S/C21H19N3O5/c1-28-17-9-13-7-8-24-16(15(13)10-18(17)29-2)11-19(23-21(24)27)22-14-5-3-12(4-6-14)20(25)26/h3-6,9-11H,7-8H2,1-2H3,(H,25,26)(H,22,23,27)
• InChIKey: CCECVUURRVFEMM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263606
• PubChem CID: 3805678

理论计算性质

• Acid pKa: 4.6176195
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.91531056
• LogD (pH = 7.4): -0.8613567
• Log P: 1.8502212
• 摩尔折射率: 108.3535 cm^3
• 极化性: 39.813263 Å^3
• 极化表面积: 100.46 Å^2
• 可自由旋转的化学键: 5
• 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