2-(1H-1,3-benzodiazol-2-yl)-2-(5-bromo-2-chloro-6-methylpyrimidin-4-yl)acetonitrile

• ChemBase编号: 79857
• 分子式: C14H9BrClN5
• 平均质量: 362.61176
• 单一同位素质量: 360.97298499
• SMILES: n1c(C(c2c(c(nc(n2)Cl)C)Br)C#N)[nH]c2c1cccc2
• Canonical SMILES: N#CC(c1nc(Cl)nc(c1Br)C)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H9BrClN5/c1-7-11(15)12(21-14(16)18-7)8(6-17)13-19-9-4-2-3-5-10(9)20-13/h2-5,8H,1H3,(H,19,20)
• InChIKey: WADAVXDYEVLUNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-2-yl)-2-(5-bromo-2-chloro-6-methylpyrimidin-4-yl)acetonitrile
• IUPAC传统名: 2-(1H-1,3-benzodiazol-2-yl)-2-(5-bromo-2-chloro-6-methylpyrimidin-4-yl)acetonitrile
• 别名: 2-(1H-benzo[d]imidazol-2-yl)-2-(5-bromo-2-chloro-6-methylpyrimidin-4-yl)acetonitrile

登记号

• MDL号: MFCD00218454
• PubChem SID: 162044620
• PubChem CID: 2775545

理论计算性质

• Acid pKa: 8.356136
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.279271
• LogD (pH = 7.4): 3.2349377
• Log P: 3.2805493
• 摩尔折射率: 83.4073 cm^3
• 极化性: 32.5384 Å^3
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true