9,10-dimethoxy-2-{[2-(4-methoxyphenyl)ethyl]amino}-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one

• ChemBase编号: 207027
• 分子式: C23H25N3O4
• 平均质量: 407.4623
• 单一同位素质量: 407.1845063
• SMILES: c12n(c(=O)nc(c1)NCCc1ccc(cc1)OC)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1)CCNc1nc(=O)n2c(c1)c1cc(OC)c(cc1CC2)OC
• InChI: InChI=1S/C23H25N3O4/c1-28-17-6-4-15(5-7-17)8-10-24-22-14-19-18-13-21(30-3)20(29-2)12-16(18)9-11-26(19)23(27)25-22/h4-7,12-14H,8-11H2,1-3H3,(H,24,25,27)
• InChIKey: GICFNTVMIFASKC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262937
• PubChem CID: 1777818

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1416223
• LogD (pH = 7.4): 2.1416328
• Log P: 2.1416328
• 摩尔折射率: 115.3697 cm^3
• 极化性: 43.574417 Å^3
• 极化表面积: 72.39 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

• 简要说明: Amine-imine tautomers
• 分类: Derivatives & analogs of Natural Compounds