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

• ChemBase编号: 208660
• 分子式: C23H24N2O4
• 平均质量: 392.44766
• 单一同位素质量: 392.17360726
• SMILES: c12n(c(=O)nc(c1)Oc1c(CCC)cccc1)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: CCCc1ccccc1Oc1nc(=O)n2c(c1)c1cc(OC)c(cc1CC2)OC
• InChI: InChI=1S/C23H24N2O4/c1-4-7-15-8-5-6-9-19(15)29-22-14-18-17-13-21(28-3)20(27-2)12-16(17)10-11-25(18)23(26)24-22/h5-6,8-9,12-14H,4,7,10-11H2,1-3H3
• InChIKey: ZTKBRGRYOBUWIB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264570
• PubChem CID: 1784921

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9647477
• LogD (pH = 7.4): 3.9647477
• Log P: 3.9647477
• 摩尔折射率: 111.6099 cm^3
• 极化性: 42.43105 Å^3
• 极化表面积: 60.36 Å^2
• 可自由旋转的化学键: 6
• 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