3-异丙基-2,6-二甲基苯胺 | 596826-42-5

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 中文名称: 3-异丙基-2,6-二甲基苯胺
• 英文名称: 3-Isopropyl-2,6-dimethyl-phenylamine
• 英文别名: 2,6-dimethyl-3-propan-2-ylaniline
• CAS: 596826-42-5
• 化学式: C₁₁H₁₇N
• 分子量: 163.263
• InChiKey: GLAQHASROVXNKU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  26
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  3-异丙基-2,6-二甲基苯胺 、 2-N-叔丁氧基羰基氨基苯并噻唑-6-羧酸 在 N,N-二异丙基乙胺 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 [6-[[[2,6-Dimethyl-3-(1-methylethyl)phenyl]amino]carbonyl]-2-benzothiazolyl]carbamic acid, 1,1-dimethylethyl ester
  参考文献：
  名称：

  Molecular design, synthesis, and structure–Activity relationships leading to the potent and selective p56lck inhibitor BMS-243117

  摘要：

  A series of structurally novel benzothiazole based small molecule inhibitors of p56(lck) were prepared to elucidate their structure-activity relationships (SARs), selectivity and cell activity in the T-cell proliferation assay. BMS-243117 (compound 2) is identified as a potent, and selective Lck inhibitor with good cellular activity (IC50 = 1.1 muM) against T-cell proliferation. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00380-9

文献信息

• Molecular design, synthesis, and structure–Activity relationships leading to the potent and selective p56lck inhibitor BMS-243117
  作者：Jagabandhu Das、James Lin、Robert V. Moquin、Zhongqi Shen、Steven H. Spergel、John Wityak、Arthur M. Doweyko、Henry F. DeFex、Qiong Fang、Suhong Pang、Sidney Pitt、Ding Ren Shen、Gary L. Schieven、Joel C. Barrish

  DOI：10.1016/s0960-894x(03)00380-9

  日期：2003.7

  A series of structurally novel benzothiazole based small molecule inhibitors of p56(lck) were prepared to elucidate their structure-activity relationships (SARs), selectivity and cell activity in the T-cell proliferation assay. BMS-243117 (compound 2) is identified as a potent, and selective Lck inhibitor with good cellular activity (IC50 = 1.1 muM) against T-cell proliferation. (C) 2003 Elsevier Science Ltd. All rights reserved.