3,3,3-trifluoro-2,2-dimethyl propionamidine

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 3,3,3-trifluoro-2,2-dimethyl propionamidine
• 英文别名: 3,3,3-Trifluoro-2,2-dimethylpropanimidamide
• 化学式: C₅H₉F₃N₂
• 分子量: 154.135
• InChiKey: JPARVMHNKFLSLH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  10
• 可旋转键数：
  1
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  49.9
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3,3,3-trifluoro-2,2-dimethyl propionamidine 在 吡啶 、 盐酸 、 水 作用下， 以 乙醇 、 二氯甲烷 为溶剂， 反应 21.0h， 生成 imidazole-1-carboxylic acid [8-(2,2,2-trifluoro-1,1-dimethyl-ethyl)-4,5-dihydro-thiazolo[4,5-h]quinazolin-2-yl]-amide
  参考文献：
  名称：

  Identification and optimisation of 4,5-dihydrobenzo[1,2-d:3,4-d]bisthiazole and 4,5-dihydrothiazolo[4,5-h]quinazoline series of selective phosphatidylinositol-3 kinase alpha inhibitors

  摘要：

  A cyclisation within a 4',5-bisthiazole (S)-proline-amide-urea series of selective PI3K alpha inhibitors led to a novel 4,5-dihydrobenzo[1,2-d: 3,4-d] bisthiazole tricyclic sub-series. The synthesis and optimisation of this 4,5-dihydrobenzo[1,2-d: 3,4-d] bisthiazole sub-series and the expansion to a related tricyclic 4,5-dihydrothiazolo[4,5-h] quinazoline sub-series are described. From this work analogues including 11, 12, 19 and 23 were identified as potent and selective PI3K alpha inhibitor in vivo tool compounds. (C) 2015 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2015.06.067

文献信息

• TW2016/2115
  申请人：——

  公开号：——

  公开（公告）日：——
• Identification and optimisation of 4,5-dihydrobenzo[1,2-d:3,4-d]bisthiazole and 4,5-dihydrothiazolo[4,5-h]quinazoline series of selective phosphatidylinositol-3 kinase alpha inhibitors
  作者：Robin A. Fairhurst、Marc Gerspacher、Patricia Imbach-Weese、Robert Mah、Giorgio Caravatti、Pascal Furet、Christine Fritsch、Christian Schnell、Joachim Blanz、Francesca Blasco、Sandrine Desrayaud、Daniel A. Guthy、Mark Knapp、Dorothee Arz、Jasmin Wirth、Esther Roehn-Carnemolla、Van Huy Luu

  DOI：10.1016/j.bmcl.2015.06.067

  日期：2015.9

  A cyclisation within a 4',5-bisthiazole (S)-proline-amide-urea series of selective PI3K alpha inhibitors led to a novel 4,5-dihydrobenzo[1,2-d: 3,4-d] bisthiazole tricyclic sub-series. The synthesis and optimisation of this 4,5-dihydrobenzo[1,2-d: 3,4-d] bisthiazole sub-series and the expansion to a related tricyclic 4,5-dihydrothiazolo[4,5-h] quinazoline sub-series are described. From this work analogues including 11, 12, 19 and 23 were identified as potent and selective PI3K alpha inhibitor in vivo tool compounds. (C) 2015 Elsevier Ltd. All rights reserved.