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

• ChemBase编号: 210169
• 分子式: C24H24N2O5
• 平均质量: 420.45776
• 单一同位素质量: 420.16852188
• SMILES: c12n(c(=O)nc(c1)Oc1ccc(C(=O)CCC)cc1)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: CCCC(=O)c1ccc(cc1)Oc1nc(=O)n2c(c1)c1cc(OC)c(cc1CC2)OC
• InChI: InChI=1S/C24H24N2O5/c1-4-5-20(27)15-6-8-17(9-7-15)31-23-14-19-18-13-22(30-3)21(29-2)12-16(18)10-11-26(19)24(28)25-23/h6-9,12-14H,4-5,10-11H2,1-3H3
• InChIKey: MXEOILSUDJFODP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266079
• PubChem CID: 1790114

理论计算性质

• Acid pKa: 17.41426
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.264941
• LogD (pH = 7.4): 3.264941
• Log P: 3.264941
• 摩尔折射率: 116.9974 cm^3
• 极化性: 44.410175 Å^3
• 极化表面积: 77.43 Å^2
• 可自由旋转的化学键: 7
• 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