(2-fluorophenyl)-(2-methylsulfanylpyrimidin-4-yl)methanol | 918870-23-2

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: (2-fluorophenyl)-(2-methylsulfanylpyrimidin-4-yl)methanol
• CAS: 918870-23-2
• 化学式: C₁₂H₁₁FN₂OS
• 分子量: 250.297
• InChiKey: IQCLMSOZPNQTSE-UHFFFAOYSA-N

物化性质

• 沸点：
  410.0±35.0 °C(Predicted)
• 密度：
  1.34±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.42
• 重原子数：
  17.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  46.01
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  (2-fluorophenyl)-(2-methylsulfanylpyrimidin-4-yl)methanol 在 吡啶 、 manganese(IV) oxide 、 盐酸羟胺 、 sodium hydride 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 27.5h， 生成 3-(2-(methylthio)pyrimidin-4-yl)benzo[d]isoxazole
  参考文献：
  名称：

  The development of 2-benzimidazole substituted pyrimidine based inhibitors of lymphocyte specific kinase (Lck)

  摘要：

  This communication details the synthesis, biological activity, and binding mode of a novel class of 2-benzimidazole substituted pyrimidines. The most potent analogs disclosed showed low nanomolar activity for the inhibition of Lck kinase and a representative analog was co-crystallized with Hck (a structurally related member of the Src family kinases).

  DOI：

  10.1016/j.bmcl.2006.08.132
• 作为产物：
  描述：

  2-氟苯甲醛 、 4-碘-2-甲基磺酰基嘧啶 在 异丙基氯化镁 作用下， 以 四氢呋喃 为溶剂， 以34%的产率得到(2-fluorophenyl)-(2-methylsulfanylpyrimidin-4-yl)methanol
  参考文献：
  名称：

  The development of 2-benzimidazole substituted pyrimidine based inhibitors of lymphocyte specific kinase (Lck)

  摘要：

  This communication details the synthesis, biological activity, and binding mode of a novel class of 2-benzimidazole substituted pyrimidines. The most potent analogs disclosed showed low nanomolar activity for the inhibition of Lck kinase and a representative analog was co-crystallized with Hck (a structurally related member of the Src family kinases).

  DOI：

  10.1016/j.bmcl.2006.08.132

文献信息

• The development of 2-benzimidazole substituted pyrimidine based inhibitors of lymphocyte specific kinase (Lck)
  作者：Mark Sabat、John C. VanRens、Matthew J. Laufersweiler、Todd A. Brugel、Jennifer Maier、Adam Golebiowski、Biswanath De、Vijayasurian Easwaran、Lily C. Hsieh、Richard L. Walter、Marlene J. Mekel、Artem Evdokimov、Michael J. Janusz

  DOI：10.1016/j.bmcl.2006.08.132

  日期：2006.12

  This communication details the synthesis, biological activity, and binding mode of a novel class of 2-benzimidazole substituted pyrimidines. The most potent analogs disclosed showed low nanomolar activity for the inhibition of Lck kinase and a representative analog was co-crystallized with Hck (a structurally related member of the Src family kinases).