N2-(4-(benzo[d]thiazol-2-yl)phenyl)-N4,N4-dimethylpyrimidine-2,4-diamine | 1147118-15-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻唑类
• 英文名称: N2-(4-(benzo[d]thiazol-2-yl)phenyl)-N4,N4-dimethylpyrimidine-2,4-diamine
• 英文别名: 2-N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-N,4-N-dimethylpyrimidine-2,4-diamine
• CAS: 1147118-15-7
• 化学式: C₁₉H₁₇N₅S
• 分子量: 347.443
• InChiKey: UTQLMOIUFSXMLI-UHFFFAOYSA-N

物化性质

• 沸点：
  563.1±60.0 °C(predicted)
• 密度：
  1.326±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.9
• 重原子数：
  25
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  82.2
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  4-（N，N-二甲基氨基）-2-氯嘧啶 、 4-(2-苯并噻唑基)苯胺 以 乙二醇 为溶剂， 生成 N2-(4-(benzo[d]thiazol-2-yl)phenyl)-N4,N4-dimethylpyrimidine-2,4-diamine
  参考文献：
  名称：

  N-substituted 2′-(aminoaryl)benzothiazoles as kinase inhibitors: Hit identification and scaffold hopping

  摘要：

  Starting with a hit from vHTS attained by a docking procedure of virtual compounds into ATP pockets of different kinases applying the 4SCan (R) technology, variations of the adenine mimic resulted in the identification of promising scaffolds, giving rise to in vitro IC50 values in the nanomolar range on different kinases down to 63 nM. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.01.054

文献信息

• N-substituted 2′-(aminoaryl)benzothiazoles as kinase inhibitors: Hit identification and scaffold hopping
  作者：Stefan Tasler、Oliver Müller、Tanja Wieber、Thomas Herz、Rolf Krauss、Frank Totzke、Michael H.G. Kubbutat、Christoph Schächtele

  DOI：10.1016/j.bmcl.2009.01.054

  日期：2009.3

  Starting with a hit from vHTS attained by a docking procedure of virtual compounds into ATP pockets of different kinases applying the 4SCan (R) technology, variations of the adenine mimic resulted in the identification of promising scaffolds, giving rise to in vitro IC50 values in the nanomolar range on different kinases down to 63 nM. (C) 2009 Elsevier Ltd. All rights reserved.