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

• ChemBase编号: 189133
• 分子式: C15H12BrN5O
• 平均质量: 358.19268
• 单一同位素质量: 357.02252203
• SMILES: c12c(ncn(c2=O)CCc2nc[nH]c2)c2c([nH]1)ccc(c2)Br
• Canonical SMILES: Brc1ccc2c(c1)c1ncn(c(=O)c1[nH]2)CCc1c[nH]cn1
• InChI: InChI=1S/C15H12BrN5O/c16-9-1-2-12-11(5-9)13-14(20-12)15(22)21(8-19-13)4-3-10-6-17-7-18-10/h1-2,5-8,20H,3-4H2,(H,17,18)
• InChIKey: VEYDAHSAFUZDBB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245043
• PubChem CID: 1789443

理论计算性质

• Acid pKa: 10.976757
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.87113893
• LogD (pH = 7.4): 1.6083356
• Log P: 1.6604214
• 摩尔折射率: 88.1275 cm^3
• 极化性: 33.053482 Å^3
• 极化表面积: 77.14 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: Derivatives & analogs of Natural Compounds