N,N,2,4-tetramethylbenzamide | 60198-12-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: N,N,2,4-tetramethylbenzamide
• CAS: 60198-12-1
• 化学式: C₁₁H₁₅NO
• mdl: MFCD20355206
• 分子量: 177.246
• InChiKey: LSRGKRNRJCBSCK-UHFFFAOYSA-N

物化性质

• 沸点：
  314.9±31.0 °C(Predicted)
• 密度：
  0.999±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.363
• 拓扑面积：
  20.3
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  N,N,2,4-tetramethylbenzamide 在 potassium carbonate 、 lithium diisopropyl amide 、 三氯氧磷 作用下， 以 四氢呋喃 、 正己烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 10.0h， 生成 6-Methyl-3-(4-methylphenyl)-1-(4-methylpiperazin-1-yl)isoquinoline
  参考文献：
  名称：

  Synthesis and comparative molecular field analysis (CoMFA) of antitumor 3-arylisoquinoline derivatives

  摘要：

  In this study a series of 3-arylisoquinoline derivatives were synthesized and cytotoxicity against human melanoma tumor cell evaluated, and a three dimensional quantitative structure-activity relationship was investigated using the comparative molecular field analysis (CoMFA). The results suggested that the electrostatic, steric and hydrophobic factors of 3-arylisoquinolines were strongly correlated with the antitumor activity. Considerable predictive ability (cross-validated r(2) as high as 0.721) was obtained through CoMFA, (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(98)80019-9
• 作为产物：
  描述：

  间二甲苯 、 二甲氨基甲酰氯 在 三氟甲磺酸三甲基硅酯 作用下， 以 硝基甲烷 为溶剂， 反应 3.0h， 以58%的产率得到N,N,2,4-tetramethylbenzamide
  参考文献：
  名称：

  用TMSOTf活化的氨基甲酰氯对（杂）芳烃进行直接和选择性的C-H氨基甲酸酯化

  摘要：

  TMSOTf充当路易斯酸来激活氨基甲酰氯，并在原位生成高度亲电的氨基甲酰三氟甲磺酸酯；这些是晚期芳族氨基甲酰化的活性物种。

  DOI：

  10.1002/ejoc.201801338

文献信息

• Photochemical Regioselective C(sp³)–H Amination of Amides Using <i>N</i>-Haloimides
  作者：Lei Pan、Joseph Elmasry、Tomas Osccorima、Maria Victoria Cooke、Sébastien Laulhé

  DOI：10.1021/acs.orglett.1c00831

  日期：2021.5.7

  A metal-free regioselective C(sp3)–H amination of amides using N-haloimides in the presence of lithium tert-butoxide and visible light is presented herein. This photoexcited approach is straightforward, and it aminates a wide variety of amides under mild conditions without the use of photocatalysts, external radical initiators, or oxidants. A halogen-bonded intermediate between the tert-butoxide base

  本文介绍了在叔丁醇锂和可见光存在下使用N-卤代酰亚胺对酰胺进行无金属区域选择性 C(sp 3 )–H 胺化反应。这种光激发方法很简单，它可以在温和条件下胺化多种酰胺，而无需使用光催化剂、外部自由基引发剂或氧化剂。叔丁醇碱和N-卤代酰亚胺之间的卤素键合中间体被认为是提高光反应性的原因。计算表明，这种电子供体-受体复合物的形成呈现出能量分布。
• NICOTINAMIDES AS JAK KINASE MODULATORS
  申请人：PORTOLA PHARMACEUTICALS, INC.

  公开号：US20150353495A1

  公开（公告）日：2015-12-10

  The present invention is directed to compounds of formula I and pharmaceutically acceptable salts, esters, and prodrugs thereof which are inhibitors of JAK kinase. The present invention is also directed to intermediates used in making such compounds, the preparation of such a compound, pharmaceutical compositions containing such a compound, methods of inhibition JAK kinase activity, methods of inhibition the platelet aggregation, and methods to prevent or treat a number of conditions mediated at least in part by JAK kinase activity, such as undesired thrombosis and Non Hodgkin's Lymphoma.

  本发明涉及式I化合物及其药学上可接受的盐、酯和前药，它们是JAK激酶抑制剂。本发明还涉及用于制备这种化合物的中间体，制备这种化合物的方法，含有这种化合物的药物组合物，抑制JAK激酶活性的方法，抑制血小板聚集的方法，以及预防或治疗至少部分由JAK激酶活性介导的多种疾病，如不良血栓形成和非霍奇金淋巴瘤的方法。
• Synthesis and biological evaluation of 3-arylisoquinolines as antitumor agents
  作者：Won-Jea Cho、Myun-Ji Park、Byung-Ho Chung、Chong-Ok Lee

  DOI：10.1016/s0960-894x(97)10190-1

  日期：1998.1

  To investigate the structure-activity relationship of 7,8-dimethoxy-2-methyl-3-(4,5-methylenedioxy-2-vinylphenyl)isoquinolin-1(2H)-one 2, diverse substituted 3-arylisoquinolines were synthesized and tested in vitro antitumor activity against five human tumor cell lines. The results showed a broad antitumor spectrum for a series of 3-arylisoquinolines. (C) 1997 Elsevier Science Ltd. All rights reserved.
• MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR
  申请人：Miller Mark Thomas

  公开号：US20170196862A2

  公开（公告）日：2017-07-13

  The present invention features a compound of formula I: or a pharmaceutically acceptable salt thereof, where R 1 , R 2 , R 3 , W, X, Y, Z, n, o, p, and q are defined herein, for the treatment of CFTR mediated diseases, such as cystic fibrosis. The present invention also features pharmaceutical compositions, method of treating, and kits thereof.
• NOVEL BENZYLAMINO SUBSTITUTED QUINAZOLINES AND DERIVATIVES AS SOS1 INHIBITORS
  申请人：Boehringer Ingelheim International GmbH

  公开号：US20210177851A1

  公开（公告）日：2021-06-17

  The present invention encompasses compounds of formula (I) wherein the groups R 1 to R 7 have the meanings given in the claims and specification, their use as inhibitors of SOS1, pharmaceutical compositions which contain compounds of this kind and their use as medicaments/medical uses, especially as agents for treatment and/or prevention of oncological diseases.