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

• ChemBase编号: 200804
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: c12n(c(=O)nc(c1)NCc1ccc(cc1)OC)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1)CNc1nc(=O)n2c(c1)c1cc(OC)c(cc1CC2)OC
• InChI: InChI=1S/C22H23N3O4/c1-27-16-6-4-14(5-7-16)13-23-21-12-18-17-11-20(29-3)19(28-2)10-15(17)8-9-25(18)22(26)24-21/h4-7,10-12H,8-9,13H2,1-3H3,(H,23,24,26)
• InChIKey: ZCPKUNNIYNVPLZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256714
• PubChem CID: 1805619

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8529615
• LogD (pH = 7.4): 1.8529716
• Log P: 1.8529717
• 摩尔折射率: 110.6147 cm^3
• 极化性: 41.809216 Å^3
• 极化表面积: 72.39 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

• 简要说明: Rotamers (1:1)
• 分类: Derivatives & analogs of Natural Compounds