2-溴-1-(吡嗪-2-基)乙酮氢溴酸 | 126353-32-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 2-溴-1-(吡嗪-2-基)乙酮氢溴酸
• 中文别名: 2-溴-1-(2-吡嗪基)乙酮氢溴酸盐；2-溴-1-(吡嗪-2-基)乙酮氢溴酸盐
• 英文名称: 2-bromo-1-(pyrazin-2-yl)ethanone hydrobromide
• 英文别名: 2-bromo-1-pyrazin-2-ylethanone;hydrobromide
• CAS: 126353-32-0
• 化学式: BrH*C₆H₅BrN₂O
• mdl: MFCD10698659
• 分子量: 281.934
• InChiKey: NBCBXZRKUNIAMQ-UHFFFAOYSA-N

物化性质

• 溶解度：
  可溶于二甲基亚砜（少量）

计算性质

• 辛醇/水分配系数(LogP)：
  0.2
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.166
• 拓扑面积：
  42.8
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2933990090

反应信息

• 作为反应物：
  描述：

  2-溴-1-(吡嗪-2-基)乙酮氢溴酸 在 N-甲基咪唑 、 N,N-二异丙基乙胺 作用下， 以 乙醇 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 21.0h， 生成 2-[(benzoyl)amino]-4-(pyrazin-2-yl)thiazole
  参考文献：
  名称：

  Structure–activity relationships of 2-aminothiazoles effective against Mycobacterium tuberculosis

  摘要：

  A series of 2-aminothiazoles was synthesized based on a HTS scaffold from a whole-cell screen against Mycobacterium tuberculosis (Mtb). The SAR shows the central thiazole moiety and the 2-pyridyl moiety at C-4 of the thiazole are intolerant to modification. However, the N-2 position of the aminothiazole exhibits high flexibility and we successfully improved the antitubercular activity of the initial hit by more than 128-fold through introduction of substituted benzoyl groups at this position. N-(3-Chlorobenzoyl)-4-(2-pyridinyl)-1,3-thiazol-2-amine (55) emerged as one of the most promising analogues with a MIC of 0.024 mu M or 0.008 mu g/mL in 7H9 media and therapeutic index of nearly similar to 300. However, 55 is rapidly metabolized by human liver microsomes (t(1/2) = 28 min) with metabolism occurring at the invariant aminothiazole moiety and Mtb develops spontaneous low-level resistance with a frequency of similar to 10 (5). (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2013.08.048
• 作为产物：
  描述：

  2-乙酰基吡嗪 在 pyridinium hydrobromide perbromide 、 氢溴酸 、 溶剂黄146 作用下， 反应 1.0h， 生成 2-溴-1-(吡嗪-2-基)乙酮氢溴酸
  参考文献：
  名称：

  [EN] HETEROARYL-ETHANOLAMINE DERIVATIVES AS ANTIVIRAL AGENTS
  [FR] DERIVES D'HETEROARYL-ETHANOLAMINE EN TANT QU'AGENTS ANTIVIRAUX

  摘要：

  本发明提供了一种化合物(I)的公式，其作为抗病毒剂特别是抗疱疹病毒家族的药剂。

  公开号：

  WO2004022567A1

文献信息

• AMIDINE COMPOUND OR SALT THEREOF
  申请人：Tanikawa Tetsuya

  公开号：US20140155597A1

  公开（公告）日：2014-06-05

  The purpose of the present invention is to provide a novel compound which has an anti-fungal activity on pathogenic fungi including fungi belonging to the genus Candida , the genus Aspergillus and the genus Trichophyton and is useful as a medicinal agent. A compound represented by formula (I) (wherein A 1 represents a nitrogen atom or a group represented by formula CR 6 ; A 2 and A 3 are the same as or different from each other and independently represent a nitrogen atom or a group represented by formula CH; R 1 represents an aryl group which may be substituted by 1 to 5 substituents independently selected from a substituent group (2) or the like; R 2 and R 3 are the same as or different from each other and independently represent a hydrogen atom, a halogen atom, a C 1-6 alkyl group, a C 1-6 haloalkyl group or a C 1-6 alkoxy group; and R 4 and R 5 are the same as or different from each other and independently represent a hydrogen atom, a C 1-6 haloalkyl group, a C 1-6 alkyl group or the like) or a salt thereof is useful as an anti-fungal agent.

  本发明的目的是提供一种新颖的化合物，该化合物对包括属于念珠菌属、曲霉属和毛癣菌属的病原真菌具有抗真菌活性，并可用作药物。由公式(I) (其中A 1代表氮原子或由公式CR 6表示的基团；A 2和A 3相同或不同，独立地表示氮原子或由公式CH表示的基团；R 1表示可能由1至5个独立选自取代基组(2)的取代基取代的芳基；R 2和R 3相同或不同，独立地表示氢原子、卤素原子、C 1-6烷基、C 1-6卤代烷基或C 1-6烷氧基；R 4和R 5相同或不同，独立地表示氢原子、C 1-6卤代烷基、C 1-6烷基等)或其盐用作抗真菌剂。
• [EN] BACE INHIBITORS<br/>[FR] INHIBITEURS DE BACE
  申请人：LILLY CO ELI

  公开号：WO2014066132A1

  公开（公告）日：2014-05-01

  The present invention provides compounds of Formula I useful as BACE inhibitors in the treatment of e.g. Alzheimer's disease : wherein A is selected from the group consisting of; of; R1 is H or F; R2 is H, -OCH3, C1-C3 alkyl,; R3 is H, -CH3, or -OCH3; and R4 is H or F; or a pharmaceutically acceptable salt thereof.

  本发明提供了一种化合物，其化学式为I，可作为BACE抑制剂用于治疗例如阿尔茨海默病：其中A选自以下组合中的一种；R1为H或F；R2为H，-OCH3，C1-C3烷基；R3为H，-CH3或-OCH3；R4为H或F；或其药用可接受的盐。
• [EN] SUBSTITUTED THIAZOLE COMPOUNDS<br/>[FR] COMPOSÉS DE THIAZOLE SUBSTITUÉS
  申请人：HOFFMANN LA ROCHE

  公开号：WO2014086701A1

  公开（公告）日：2014-06-12

  The invention is concerned with the compounds of formula (I) and pharmaceutically acceptable salts thereof. In addition, the present invention relates to methods of manufacturing and using the compounds of formula (I) as well as pharmaceutical compositions containing such compounds. The compounds of formula (I) are LMP7 inhibitors and may be useful in treating associated inflammatory diseases and disorders such as, for example, rheumatoid arthritis, lupus and irritable bowel disease.

  该发明涉及式(I)的化合物及其药用可接受的盐。此外，本发明涉及制造和使用式(I)化合物的方法，以及含有这些化合物的药物组合物。式(I)的化合物是LMP7抑制剂，可能在治疗相关的炎症性疾病和紊乱方面有用，例如类风湿关节炎、红斑狼疮和肠易激综合征。
• [EN] HETEROARYL-ETHANOLAMINE DERIVATIVES AS ANTIVIRAL AGENTS<br/>[FR] DERIVES D'HETEROARYL-ETHANOLAMINE EN TANT QU'AGENTS ANTIVIRAUX
  申请人：UPJOHN CO

  公开号：WO2004022567A1

  公开（公告）日：2004-03-18

  The present invention provides a compound of formula (I), which are useful as antiviral agents, in particular, as agents against viruses of the herpes family.

  本发明提供了一种化合物(I)的公式，其作为抗病毒剂特别是抗疱疹病毒家族的药剂。
• Structural Characterization of Two Polymorphs of 1-(4-Methylpyridin-2-yl)thiourea and Two Derived 2-Aminothiazoles
  作者：Denise Böck、Andreas Beuchel、Richard Goddard、Peter Imming、Rüdiger W. Seidel

  DOI：10.1007/s10870-020-00863-0

  日期：2021.9

  hydrogen bonding patterns. Compound 2 (orthorhombic, space group Pca21, Z = 8) forms polymeric N–H⋯N hydrogen-bonded zigzag tapes in the polar crystal structure, with a significant twisting between the thiazole and pyridine rings. In contrast, the crystal structure of 3 (monoclinic, space group P21/c, Z = 4) features nearly planar centrosymmetric N–H⋯N hydrogen-bonded dimers, which are laterally joined through

  1-(4-methylpyridin-2-yl)thiourea (1) 的两种多晶型和 2-aminothiazoles N-(4-methylpyridin-2-yl)-4-(pyridin-2-yl) 的晶体和分子结构)噻唑-2-胺(2)和N-(4-甲基吡啶-2-基)-4-(吡嗪-2-基)噻唑-2-胺(3)，衍生自1和各自的α-溴酮通过描述了 Hantzsch 反应。两种多晶型 1α（空间群 P21/c，Z = 4）和 1β（空间群 P21/n，Z = 8）在单斜晶系中结晶，但表现出明显不同的分子间氢键模式。化合物 2（斜方晶系，空间群 Pca21，Z = 8）在极性晶体结构中形成聚合的 N–H⋯N 氢键锯齿带，噻唑环和吡啶环之间有明显的扭曲。相比之下，3（单斜，空间群 P21/c，Z = 4) 具有近乎平面的中心对称 N–H⋯N 氢键二聚体，它们通过长 C–H⋯N 接触横向连接，提供