9,10-dimethoxy-2-{[(3,4,5-trimethoxyphenyl)methyl]amino}-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one

• ChemBase编号: 203066
• 分子式: C24H27N3O6
• 平均质量: 453.48768
• 单一同位素质量: 453.1899856
• SMILES: c12n(c(=O)nc(c1)NCc1cc(c(c(c1)OC)OC)OC)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2CCn3c(c2cc1OC)cc(nc3=O)NCc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C24H27N3O6/c1-29-18-10-15-6-7-27-17(16(15)11-19(18)30-2)12-22(26-24(27)28)25-13-14-8-20(31-3)23(33-5)21(9-14)32-4/h8-12H,6-7,13H2,1-5H3,(H,25,26,28)
• InChIKey: SAQIKLHJKHWDDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9,10-dimethoxy-2-{[(3,4,5-trimethoxyphenyl)methyl]amino}-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one
• IUPAC传统名: 9,10-dimethoxy-2-{[(3,4,5-trimethoxyphenyl)methyl]amino}-6H,7H-pyrimido[4,3-a]isoquinolin-4-one

登记号

• PubChem SID: 164258976
• PubChem CID: 1765626

理论计算性质

• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.5376225
• LogD (pH = 7.4): 1.5376291
• Log P: 1.5376291
• 摩尔折射率: 123.5411 cm^3
• 极化性: 46.877945 Å^3
• 极化表面积: 90.85 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