| 1185165-60-9

• 分子结构分类: 有机化合物 - 有机氮化合物
• CAS: 1185165-60-9
• 化学式: C₁₁H₁₇Br₂N₃
• 分子量: 351.084
• InChiKey: GCESDFNMVYZKHB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.05
• 重原子数：
  16.0
• 可旋转键数：
  7.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.64
• 拓扑面积：
  51.8
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  在 potassium carbonate 作用下， 以 乙醇 为溶剂， 生成 2-(Pyrimidin-5-yl)quinuclidine bis(2,2,2-trifluoroacetate)
  参考文献：
  名称：

  Evaluation of structurally diverse neuronal nicotinic receptor ligands for selectivity at the α6∗ subtype

  摘要：

  Direct comparison of pyridine versus pyrimidine substituents on a small but diverse set of ligands indicates that the pyrimidine substitution has the potential to enhance affinity and/or functional activity at alpha 6 subunit-containing neuronal nicotinic receptors (NNRs) and decrease activation of ganglionic nicotinic receptors, depending on the scaffold. The rami. cations of this structure-activity relationship are discussed in the context of the design of small molecules targeting smoking cessation. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.05.085
• 作为产物：
  描述：

  2-(Oxan-4-yl)-1-pyrimidin-5-ylethanamine 在 氢溴酸 作用下， 生成
  参考文献：
  名称：

  Evaluation of structurally diverse neuronal nicotinic receptor ligands for selectivity at the α6∗ subtype

  摘要：

  Direct comparison of pyridine versus pyrimidine substituents on a small but diverse set of ligands indicates that the pyrimidine substitution has the potential to enhance affinity and/or functional activity at alpha 6 subunit-containing neuronal nicotinic receptors (NNRs) and decrease activation of ganglionic nicotinic receptors, depending on the scaffold. The rami. cations of this structure-activity relationship are discussed in the context of the design of small molecules targeting smoking cessation. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.05.085