(3,5-二甲基-1H-吡唑-4-基)甲基胺双盐酸盐 | 518064-16-9

• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: (3,5-二甲基-1H-吡唑-4-基)甲基胺双盐酸盐
• 英文名称: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]amine
• 英文别名: (3,5-dimethyl-1H-pyrazol-4-yl)methanamine；(3,5-dimethyl-1H-pyrazol-4-yl)methylamine
• CAS: 518064-16-9
• 化学式: C₆H₁₁N₃
• mdl: MFCD03129280
• 分子量: 125.173
• InChiKey: YJVZLKBKPGYLJW-UHFFFAOYSA-N

物化性质

• 沸点：
  298.9±35.0 °C(Predicted)
• 密度：
  1.102±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.1
• 重原子数：
  9
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  54.7
• 氢给体数：
  2
• 氢受体数：
  2

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2933199090

反应信息

• 作为反应物：
  描述：

  (3,5-二甲基-1H-吡唑-4-基)甲基胺双盐酸盐 在 1,8-二氮杂双环[5.4.0]十一碳-7-烯 、 N,N-二异丙基乙胺 作用下， 以 乙腈 为溶剂， 反应 6.0h， 生成
  参考文献：
  名称：

  Bis(2,2,2-trifluoroethyl) Carbonate as a Condensing Agent in One-Pot Parallel Synthesis of Unsymmetrical Aliphatic Ureas

  摘要：

  One-pot parallel synthesis of unsymmetrical aliphatic ureas was achieved with bis(2,2,2-trifluoroethyl) carbonate. The procedure worked well for both the monosubstituted and functionalized alkyl amines and required no special conditions (temperature control, order, or rate of addition). A library of 96 diverse ureas was easily synthesized.

  DOI：

  10.1021/co500025f

文献信息

• Synthesis, biological evaluation and in silico modeling of novel integrase strand transfer inhibitors (INSTIs)
  作者：Andrey A. Ivashchenko、Yan A. Ivanenkov、Angela G. Koryakova、Ruben N. Karapetian、Oleg D. Mitkin、Vladimir A. Aladinskiy、Dmitry V. Kravchenko、Nikolai P. Savchuk、Alexander V. Ivashchenko

  DOI：10.1016/j.ejmech.2020.112064

  日期：2020.3

  the well-studied halogen-substituted benzyl fragment. With the focus on the mentioned diversity point, a medium-sized library of compounds was selected for synthesis. A biological study revealed that many molecules were highly active INSTIs (EC50 < 10 nM). Two compounds 14} and 126} demonstrated picomolar antiviral activity that was comparable with CAB and were more active than DTG and BIC. Molecular

  尽管目前有相对广泛的治疗选择可用于治疗HIV / AIDS，但它仍然是最严重和最致命的疾病之一，并且死亡率很高。整合酶链转移抑制剂（INSTI），例如FDA批准的dolutegravir（DTG），bictegravir（BIC）和cabo​​tegravir（CAB），最近已作为标准的高效抗逆转录病毒疗法（HAART）方案中的五种主要成分之一获得最有益的临床结果。在本文中，我们描述了包含杂芳族生物等位取代而不是经过充分研究的卤素取代的苄基片段的新型INSTI的组合酰胺合成，生物学评估和计算机模拟。着眼于上述多样性点，选择了中等大小的化合物文库进行合成。一项生物学研究表明，许多分子是高活性的INSTI（EC50 <10 nM）。两种化合物1 4}和1 26}表现出与CAB相当的皮摩尔抗病毒活性，并且比DTG和BIC更具活性。进行了分子对接研究以评估化合物在HIV-1 IN活性位点的结合模式。在大鼠中，铅化合物1
• [EN] BICYCLIC BET BROMODOMAIN INHIBITORS AND USES THEREOF<br/>[FR] INHIBITEURS DE BROMODOMAINES BET BICYCLIQUES ET LEURS UTILISATIONS
  申请人：STROVEL JEFFREY WILLIAM

  公开号：WO2017091661A1

  公开（公告）日：2017-06-01

  The present invention relates to compounds that bind to and otherwise modulate the activity of bromodomain-containing proteins, to processes for preparing these compounds, to pharmaceutical compositions containing these compounds, and to methods of using these compounds for treating a wide variety of conditions and disorders.

  本发明涉及结合并调节含有溴结构域蛋白的化合物，制备这些化合物的方法，含有这些化合物的药物组合物，以及使用这些化合物治疗各种疾病和疾病的方法。
• Substituted Bicyclocarboxyamide Compounds
  申请人：Ando Koji

  公开号：US20100267769A1

  公开（公告）日：2010-10-21

  This invention provides a compound of the formula These compounds are useful for the treatment of disease conditions caused by overactivation of the VR1 receptor such as pain, or the like in mammal. This invention also provides a pharmaceutical composition comprising the above compound.

  本发明提供了一个化合物的公式，该化合物对于治疗由VR1受体过度活化引起的疾病状态，如哮喘等哺乳动物中的疼痛等疾病状态非常有用。本发明还提供了一种包含上述化合物的药物组合物。
• Small molecule BET bromodomain inhibitors and uses thereof
  申请人：ConverGene LLC

  公开号：US11028079B2

  公开（公告）日：2021-06-08

  The present invention relates to compounds that bind to and otherwise modulate the activity of bromodomain-containing proteins, to processes for preparing these compounds, to pharmaceutical compositions containing these compounds, and to methods of using these compounds for treating a wide variety of conditions and disorders.

  本发明涉及与含溴结构域蛋白质结合或以其他方式调节其活性的化合物、制备这些化合物的工艺、含有这些化合物的药物组合物，以及使用这些化合物治疗各种病症和疾病的方法。
• Design, synthesis and biological evaluation of small molecule inhibitors of CD4-gp120 binding based on virtual screening
  作者：Judith M. LaLonde、Mark A. Elban、Joel R. Courter、Akihiro Sugawara、Takahiro Soeta、Navid Madani、Amy M. Princiotto、Young Do Kwon、Peter D. Kwong、Arne Schön、Ernesto Freire、Joseph Sodroski、Amos B. Smith

  DOI：10.1016/j.bmc.2010.11.049

  日期：2011.1

  The low-molecular-weight compound JRC-II-191 inhibits infection of HIV-1 by blocking the binding of the HIV-1 envelope glycoprotein gp120 to the CD4 receptor and is therefore an important lead in the development of a potent viral entry inhibitor. Reported here is the use of two orthogonal screening methods, GOLD docking and ROCS shape-based similarity searching, to identify amine-building blocks that, when conjugated to the core scaffold, yield novel analogs that maintain similar affinity for gp120. Use of this computational approach to expand SAR produced analogs of equal inhibitory activity but with diverse capacity to enhance viral infection. The novel analogs provide additional lead scaffolds for the development of HIV-1 entry inhibitors that employ protein-ligand interactions in the vestibule of gp120 Phe 43 cavity. (C) 2010 Elsevier Ltd. All rights reserved.