丁基-(5-吡啶-3-基-[1,3,4]噻二唑-2-基)-胺 | 35314-20-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 丁基-(5-吡啶-3-基-[1,3,4]噻二唑-2-基)-胺
• 英文名称: butyl-(5-pyridin-3-yl-[1,3,4]thiadiazol-2-yl)-amine
• 英文别名: 2-(3-Pyridyl)-5-n-butylamino-1,3,4-thiadiazol；N-butyl-5-pyridin-3-yl-1,3,4-thiadiazol-2-amine
• CAS: 35314-20-6
• 化学式: C₁₁H₁₄N₄S
• mdl: MFCD07788864
• 分子量: 234.325
• InChiKey: LQKBSAMIYCTWSC-UHFFFAOYSA-N

物化性质

• 沸点：
  390.7±44.0 °C(Predicted)
• 密度：
  1?+-.0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  16
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.363
• 拓扑面积：
  78.9
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2934999090

反应信息

• 作为反应物：
  描述：

  间氟苯甲酰氯 、 丁基-(5-吡啶-3-基-[1,3,4]噻二唑-2-基)-胺 在 三乙胺 作用下， 反应 2.0h， 生成 N-butyl-3-fluoro-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide
  参考文献：
  名称：

  Discovery of thiadiazole amides as potent, S1P3-sparing agonists of sphingosine-1-phosphate 1 (S1P1) receptor

  摘要：

  High-throughput screening of GSK compound collection led to the discovery of a novel series of thiadiazole amides as potent and S1P(3)-sparing sphingosine-1-phosphate 1 (S1P(1)) receptor agonists. Synthesis, structure and activity relationship, selectivity, and some developability properties are described. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.02.016
• 作为产物：
  描述：

  nicotinoyl thiosemicarbazide 在 硫酸 、 三乙酰氧基硼氢化钠 作用下， 以 四氢呋喃 为溶剂， 反应 0.5h， 生成 丁基-(5-吡啶-3-基-[1,3,4]噻二唑-2-基)-胺
  参考文献：
  名称：

  Discovery of thiadiazole amides as potent, S1P3-sparing agonists of sphingosine-1-phosphate 1 (S1P1) receptor

  摘要：

  High-throughput screening of GSK compound collection led to the discovery of a novel series of thiadiazole amides as potent and S1P(3)-sparing sphingosine-1-phosphate 1 (S1P(1)) receptor agonists. Synthesis, structure and activity relationship, selectivity, and some developability properties are described. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.02.016

文献信息

• Synthesis and hypoglycemic activity of 3-aryl(or pyridyl)-5-alkyl(or aryl)amino-1,3,4-thiadiazoles and some sulfonylurea derivatives of 4H-1,2,4-triazoles
  作者：C. V. Deliwala、M. Y. Mhasalkar、M. H. Shah、P. D. Pilankar、S. T. Nikam、K. G. Anantanarayanan

  DOI：10.1021/jm00292a035

  日期：1971.10
• Discovery of thiadiazole amides as potent, S1P3-sparing agonists of sphingosine-1-phosphate 1 (S1P1) receptor
  作者：Heng Xu、Haibo Zhang、Linbo Luan、Yan Xu、Chengyong Li、Yonghui Wang、Fangbin Han、Ting Yang、Feng Ren、Jia-Ning Xiang、John D. Elliott、Yonggang Zhao、Taylor B. Guo、Hongtao Lu、Wei Zhang、David Hirst、Matthew Lindon、Xichen Lin

  DOI：10.1016/j.bmcl.2012.02.016

  日期：2012.4

  High-throughput screening of GSK compound collection led to the discovery of a novel series of thiadiazole amides as potent and S1P(3)-sparing sphingosine-1-phosphate 1 (S1P(1)) receptor agonists. Synthesis, structure and activity relationship, selectivity, and some developability properties are described. (C) 2012 Elsevier Ltd. All rights reserved.