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

• ChemBase编号: 209173
• 分子式: C25H26N2O5
• 平均质量: 434.48434
• 单一同位素质量: 434.18417194
• SMILES: c12n(c(=O)nc(c1)Oc1ccc(C(=O)CCCC)cc1)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: CCCCC(=O)c1ccc(cc1)Oc1nc(=O)n2c(c1)c1cc(OC)c(cc1CC2)OC
• InChI: InChI=1S/C25H26N2O5/c1-4-5-6-21(28)16-7-9-18(10-8-16)32-24-15-20-19-14-23(31-3)22(30-2)13-17(19)11-12-27(20)25(29)26-24/h7-10,13-15H,4-6,11-12H2,1-3H3
• InChIKey: FDSAPANDAZILLM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265083
• PubChem CID: 1785777

理论计算性质

• Acid pKa: 17.266113
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7095096
• LogD (pH = 7.4): 3.7095096
• Log P: 3.7095096
• 摩尔折射率: 121.5984 cm^3
• 极化性: 46.248688 Å^3
• 极化表面积: 77.43 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