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

• ChemBase编号: 208763
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: c12n(c(=O)nc(c1)OCCCCCC)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: CCCCCCOc1nc(=O)n2c(c1)c1cc(OC)c(cc1CC2)OC
• InChI: InChI=1S/C20H26N2O4/c1-4-5-6-7-10-26-19-13-16-15-12-18(25-3)17(24-2)11-14(15)8-9-22(16)20(23)21-19/h11-13H,4-10H2,1-3H3
• InChIKey: WYQJQVOYIYPEIN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264673
• PubChem CID: 1785231

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0842001
• LogD (pH = 7.4): 3.0842001
• Log P: 3.0842001
• 摩尔折射率: 100.9336 cm^3
• 极化性: 38.46533 Å^3
• 极化表面积: 60.36 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: Rare Derivatives of Natural Compounds