5-溴-3-(2-溴乙基)-1-(吡啶-3-基)戊-1-胺 | 1185165-59-6

• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: 5-溴-3-(2-溴乙基)-1-(吡啶-3-基)戊-1-胺
• 英文名称: 5-bromo-3-(2-bromoethyl)-1-pyridin-3-ylpentan-1-amine
• CAS: 1185165-59-6
• 化学式: C₁₂H₁₈Br₂N₂
• 分子量: 350.096
• InChiKey: LUNLMHWRPZMQLQ-UHFFFAOYSA-N

物化性质

• 沸点：
  432.6±45.0 °C(Predicted)
• 密度：
  1.527±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.66
• 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：
  0.58
• 拓扑面积：
  38.91
• 氢给体数：
  1.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  5-溴-3-(2-溴乙基)-1-(吡啶-3-基)戊-1-胺 在 potassium carbonate 作用下， 以 乙醇 为溶剂， 生成 2-吡啶-3-基-1-氮杂双环[2.2.2]辛烷
  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：

  1-(吡啶-3-基)-2-(四氢-2H-吡喃-4-基)乙胺 在 氢溴酸 作用下， 生成 5-溴-3-(2-溴乙基)-1-(吡啶-3-基)戊-1-胺
  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

文献信息

• Evaluation of structurally diverse neuronal nicotinic receptor ligands for selectivity at the α6∗ subtype
  作者：Scott R. Breining、Merouane Bencherif、Sharon R. Grady、Paul Whiteaker、Michael J. Marks、Charles R. Wageman、Henry A. Lester、Daniel Yohannes

  DOI：10.1016/j.bmcl.2009.05.085

  日期：2009.8

  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.