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

• ChemBase编号: 202959
• 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)Nc1c(cc(cc1)OC)C)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)C)Nc1nc(=O)n2c(c1)c1cc(OC)c(cc1CC2)OC
• InChI: InChI=1S/C22H23N3O4/c1-13-9-15(27-2)5-6-17(13)23-21-12-18-16-11-20(29-4)19(28-3)10-14(16)7-8-25(18)22(26)24-21/h5-6,9-12H,7-8H2,1-4H3,(H,23,24,26)
• InChIKey: ARCOCPBTEZQQOK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258869
• PubChem CID: 1765052

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5483873
• LogD (pH = 7.4): 2.5483885
• Log P: 2.5483885
• 摩尔折射率: 112.6017 cm^3
• 极化性: 41.735638 Å^3
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 5
• 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