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

• ChemBase编号: 207977
• 分子式: C22H20N2O5
• 平均质量: 392.4046
• 单一同位素质量: 392.13722175
• SMILES: c12n(c(=O)nc(c1)Oc1ccc(C(=O)C)cc1)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(Oc2ccc(cc2)C(=O)C)nc1=O
• InChI: InChI=1S/C22H20N2O5/c1-13(25)14-4-6-16(7-5-14)29-21-12-18-17-11-20(28-3)19(27-2)10-15(17)8-9-24(18)22(26)23-21/h4-7,10-12H,8-9H2,1-3H3
• InChIKey: GIIQIOPQYONHOG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263887
• PubChem CID: 1782051

理论计算性质

• Acid pKa: 16.177065
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1198363
• LogD (pH = 7.4): 2.1198363
• Log P: 2.1198363
• 摩尔折射率: 107.7695 cm^3
• 极化性: 40.73532 Å^3
• 极化表面积: 77.43 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