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

• ChemBase编号: 209670
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c12n(c(=O)nc(c1)OC1CCCCC1)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(OC2CCCCC2)nc1=O
• InChI: InChI=1S/C20H24N2O4/c1-24-17-10-13-8-9-22-16(15(13)11-18(17)25-2)12-19(21-20(22)23)26-14-6-4-3-5-7-14/h10-12,14H,3-9H2,1-2H3
• InChIKey: WYKBGCSWINUNKC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265580
• PubChem CID: 1787249

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6704342
• LogD (pH = 7.4): 2.6704342
• Log P: 2.6704342
• 摩尔折射率: 98.8722 cm^3
• 极化性: 37.74234 Å^3
• 极化表面积: 60.36 Å^2
• 可自由旋转的化学键: 4
• 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