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

• ChemBase编号: 202854
• 分子式: C20H18BrN3O3
• 平均质量: 428.27922
• 单一同位素质量: 427.05315345
• SMILES: c12n(c(=O)nc(c1)Nc1c(Br)cccc1)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(Nc2ccccc2Br)nc1=O
• InChI: InChI=1S/C20H18BrN3O3/c1-26-17-9-12-7-8-24-16(13(12)10-18(17)27-2)11-19(23-20(24)25)22-15-6-4-3-5-14(15)21/h3-6,9-11H,7-8H2,1-2H3,(H,22,23,25)
• InChIKey: MZXNYMUMENOMBL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258764
• PubChem CID: 1764895

理论计算性质

• Acid pKa: 19.243584
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9613905
• LogD (pH = 7.4): 2.961391
• Log P: 2.961391
• 摩尔折射率: 108.7201 cm^3
• 极化性: 40.23195 Å^3
• 极化表面积: 63.16 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