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

• ChemBase编号: 208089
• 分子式: C24H26N2O5
• 平均质量: 422.47364
• 单一同位素质量: 422.18417194
• SMILES: c12n(c(=O)nc(c1)Oc1ccc(cc1)OCCCC)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: CCCCOc1ccc(cc1)Oc1nc(=O)n2c(c1)c1cc(OC)c(cc1CC2)OC
• InChI: InChI=1S/C24H26N2O5/c1-4-5-12-30-17-6-8-18(9-7-17)31-23-15-20-19-14-22(29-3)21(28-2)13-16(19)10-11-26(20)24(27)25-23/h6-9,13-15H,4-5,10-12H2,1-3H3
• InChIKey: OTDWXAAVEVDMMT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263999
• PubChem CID: 7093146

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7284167
• LogD (pH = 7.4): 3.7284167
• Log P: 3.7284167
• 摩尔折射率: 117.7035 cm^3
• 极化性: 45.031597 Å^3
• 极化表面积: 69.59 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