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

• ChemBase编号: 208074
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: c12n(c(=O)nc(c1)OCc1ccccc1)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(OCc2ccccc2)nc1=O
• InChI: InChI=1S/C21H20N2O4/c1-25-18-10-15-8-9-23-17(16(15)11-19(18)26-2)12-20(22-21(23)24)27-13-14-6-4-3-5-7-14/h3-7,10-12H,8-9,13H2,1-2H3
• InChIKey: SNRXYHGRBMHQIE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263984
• PubChem CID: 1782609

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5956368
• LogD (pH = 7.4): 2.5956368
• Log P: 2.5956368
• 摩尔折射率: 102.4706 cm^3
• 极化性: 38.842712 Å^3
• 极化表面积: 60.36 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: Rare Derivatives of Natural Compounds