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

• ChemBase编号: 216739
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c12n(c(=O)nc(c1)N(CCCC)C)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: CCCCN(c1nc(=O)n2c(c1)c1cc(OC)c(cc1CC2)OC)C
• InChI: InChI=1S/C19H25N3O3/c1-5-6-8-21(2)18-12-15-14-11-17(25-4)16(24-3)10-13(14)7-9-22(15)19(23)20-18/h10-12H,5-9H2,1-4H3
• InChIKey: FRWBJBJMROGCSU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272649
• PubChem CID: 7925517

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8720306
• LogD (pH = 7.4): 1.8720447
• Log P: 1.8720449
• 摩尔折射率: 98.7072 cm^3
• 极化性: 37.064262 Å^3
• 极化表面积: 54.37 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

• 分类: Derivatives & analogs of Natural Compounds