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

• ChemBase编号: 209250
• 分子式: C20H17BrN2O4
• 平均质量: 429.26398
• 单一同位素质量: 428.03716903
• SMILES: c12n(c(=O)nc(c1)Oc1ccc(Br)cc1)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(Oc2ccc(cc2)Br)nc1=O
• InChI: InChI=1S/C20H17BrN2O4/c1-25-17-9-12-7-8-23-16(15(12)10-18(17)26-2)11-19(22-20(23)24)27-14-5-3-13(21)4-6-14/h3-6,9-11H,7-8H2,1-2H3
• InChIKey: PLRRKJGTVBNEBK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265160
• PubChem CID: 1786009

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3309414
• LogD (pH = 7.4): 3.3309414
• Log P: 3.3309414
• 摩尔折射率: 104.9895 cm^3
• 极化性: 39.789852 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: Derivatives & analogs of Natural Compounds