8-bromo-3-[2-(3,4-dimethoxyphenyl)ethyl]-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase编号: 188785
• 分子式: C20H18BrN3O3
• 平均质量: 428.27922
• 单一同位素质量: 427.05315345
• SMILES: c12c(ncn(c2=O)CCc2cc(c(cc2)OC)OC)c2c([nH]1)ccc(c2)Br
• Canonical SMILES: COc1cc(ccc1OC)CCn1cnc2c(c1=O)[nH]c1c2cc(cc1)Br
• InChI: InChI=1S/C20H18BrN3O3/c1-26-16-6-3-12(9-17(16)27-2)7-8-24-11-22-18-14-10-13(21)4-5-15(14)23-19(18)20(24)25/h3-6,9-11,23H,7-8H2,1-2H3
• InChIKey: PVLXVDVOSBKPPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-bromo-3-[2-(3,4-dimethoxyphenyl)ethyl]-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC传统名: 8-bromo-3-[2-(3,4-dimethoxyphenyl)ethyl]-5H-pyrimido[5,4-b]indol-4-one

登记号

• PubChem SID: 164244695
• PubChem CID: 1789014

理论计算性质

• Acid pKa: 10.980082
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4334164
• LogD (pH = 7.4): 3.4336214
• Log P: 3.4337254
• 摩尔折射率: 108.6769 cm^3
• 极化性: 41.23756 Å^3
• 极化表面积: 66.92 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: Derivatives & analogs of Natural Compounds