8-bromo-3-[2-(cyclohex-1-en-1-yl)ethyl]-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase编号: 186641
• 分子式: C18H18BrN3O
• 平均质量: 372.25902
• 单一同位素质量: 371.06332421
• SMILES: c12c(ncn(c2=O)CCC2=CCCCC2)c2c([nH]1)ccc(c2)Br
• Canonical SMILES: Brc1ccc2c(c1)c1ncn(c(=O)c1[nH]2)CCC1=CCCCC1
• InChI: InChI=1S/C18H18BrN3O/c19-13-6-7-15-14(10-13)16-17(21-15)18(23)22(11-20-16)9-8-12-4-2-1-3-5-12/h4,6-7,10-11,21H,1-3,5,8-9H2
• InChIKey: CBKGINAPYXOHLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-bromo-3-[2-(cyclohex-1-en-1-yl)ethyl]-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC传统名: 8-bromo-3-[2-(cyclohex-1-en-1-yl)ethyl]-5H-pyrimido[5,4-b]indol-4-one

登记号

• PubChem SID: 164242551
• PubChem CID: 1801759

理论计算性质

• Acid pKa: 10.980098
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.810774
• LogD (pH = 7.4): 3.811146
• Log P: 3.8112524
• 摩尔折射率: 97.6559 cm^3
• 极化性: 36.647766 Å^3
• 极化表面积: 48.46 Å^2
• 可自由旋转的化学键: 3
• 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