1-(1H-苯并[d]咪唑-4-基)乙酮 | 159724-51-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 中文名称: 1-(1H-苯并[d]咪唑-4-基)乙酮
• 中文别名: 1-(1H-苯并[D]咪唑基-4-基)乙酮
• 英文名称: 1-(1H-benzo[d]imidazol-7-yl)ethan-1-one
• 英文别名: 1-(1H-Benzo[d]imidazol-4-yl)ethanone；1-(1H-benzimidazol-4-yl)ethanone
• CAS: 159724-51-3
• 化学式: C₉H₈N₂O
• mdl: MFCD09263853
• 分子量: 160.175
• InChiKey: HQWFHRRBDCBYQS-UHFFFAOYSA-N

物化性质

• 沸点：
  424.5±18.0 °C(Predicted)
• 密度：
  1.264±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.111
• 拓扑面积：
  45.8
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 海关编码：
  2933990090

反应信息

• 作为反应物：
  描述：

  1-(1H-苯并[d]咪唑-4-基)乙酮 在 甲醇 、 铜 、 sodium cyanoborohydride 、 caesium carbonate 、 S-1,1'-联-2-萘酚 作用下， 以 二甲基亚砜 为溶剂， 反应 2.0h， 生成 2-chloro-N-[2,4-difluoro-3-[[6-[4-(1-morpholin-4-ylethyl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
  参考文献：
  名称：

  [EN] PYRIDO[3,2-D]PYRIMIDINE COMPOUNDS USES THEREOF FOR TREATING A PROLIFERATIVE DISEASE
  [FR] COMPOSÉS PYRIDO[3,2-D]PYRIMIDINE ET LEURS UTILISATIONS POUR LE TRAITEMENT D'UNE MALADIE PROLIFÉRATIVE

  摘要：

  化合物、组合物及其在治疗增殖性疾病或病症中的用途，如上述增殖性疾病或病症与RAF基因突变和/或RAS基因突变有关。所公开的化合物为式 I 或其药学上可接受的盐或溶液，其中 R1、R2、R3、X1、X2、X3 和 X4 如本文所定义：。

  公开号：

  WO2022221939A1
• 作为产物：
  描述：

  苯并咪唑 在 三乙胺 作用下， 以 二氯甲烷 、 乙腈 为溶剂， 反应 18.0h， 生成 1-(1H-苯并[d]咪唑-4-基)乙酮
  参考文献：
  名称：

  在紫外光照射下通过酰胺光弗赖斯重排在芳烃环的 α-碳原子上直接引入乙酰基

  摘要：

  研究了使用广泛用于药物的苯并杂环化合物的光弗赖斯重排。在紫外 (UV) 光下，含有 N-乙酰基的苯并杂环化合物的酰基经过相邻桥头碳直接重排至 α 位。这种环境友好的方法可用于有机合成、制药工业和生物化学。

  DOI：

  10.1002/ejoc.202400281

文献信息

• MODULATORS OF THE RELAXIN RECEPTOR 1
  申请人：The United States of America, as Represented by the Secretary, Dept. of Health & Human Services

  公开号：US20150119426A1

  公开（公告）日：2015-04-30

  Disclosed are modulators of the human relaxin receptor 1, for example, of formula (I), wherein A, R 1 , and R 2 are as defined herein, that are useful in treating mammalian relaxin receptor 1 mediated facets of human health, e.g., cardiovascular disease. Also disclosed is a composition comprising a pharmaceutically suitable carrier and at least one compound of the disclosure, and a method for therapeutic intervention in a facet of mammalian health that is mediated by a human relaxin receptor 1.

  本文揭示了人类松弛素受体1的调节剂，例如，公式（I）中的A、R1和R2如本文所定义，这些调节剂在治疗哺乳动物松弛素受体1介导的人类健康方面，例如心血管疾病中是有用的。还公开了一种包含药用适宜载体和本公开的至少一种化合物的组合物，以及一种用于治疗介导人类松弛素受体1的哺乳动物健康方面的干预方法。
• [EN] IMIDAZOLE DERIVATIVES AND THEIR USE AS MODULATORS OF CYCLIN DEPENDENT KINASES<br/>[FR] DÉRIVÉS D'IMIDAZOLE ET LEUR UTILISATION COMME MODULATEURS DES KINASES DÉPENDANTES DES CYCLINES
  申请人：NOVARTIS AG

  公开号：WO2010125402A1

  公开（公告）日：2010-11-04

  The invention provides compounds of the formula (I): and salts, tautomers, solvates and N-oxides thereof; wherein Q is CH or N; X is N, N+-O- or CR3; Y is N, N+-O- or CR3a; R1 and R2 are independently selected from hydrogen and various substituents as defined in the claims; or R1 and R2 together with the atoms to which they are attached, link to form an optionally substituted carbocyclic or heterocyclic aromatic or non-aromatic ring of 4 to 7 members; R3 is selected from hydrogen and various substituents; and R3a is selected from hydrogen and various substituents as defined in the claims. Also provided are pharmaceutical compositions containing the compounds of formula (I), processes for making the compounds and the medical uses of the compounds. The compounds of formula (I) have activity as inhibitors of CDK kinases and are useful in the treatment of inter alia proliferative diseases such as cancers.

  该发明提供了式(I)的化合物及其盐、互变异构体、溶剂合物和N-氧化物；其中Q为CH或N；X为N、N+-O-或CR3；Y为N、N+-O-或CR3a；R1和R2分别选自氢和各种定义中的取代基；或R1和R2与它们连接的原子一起，形成一个可选择地取代的含氢碳环或杂环芳香或非芳香环，成员数为4到7；R3选自氢和各种取代基；R3a选自氢和各种定义中的取代基。还提供了含有式(I)的化合物的药物组合物，制备该化合物的方法以及该化合物的医药用途。式(I)的化合物具有作为CDK激酶抑制剂的活性，并可用于治疗癌症等增殖性疾病。
• Benzimidazole compounds
  申请人：NeuroSearch A/S

  公开号：US05554630A1

  公开（公告）日：1996-09-10

  The present patent application discloses compounds having the formula ##STR1## or a pharmaceutically acceptable salt thereof wherein R.sup.3, R.sup.4, R.sup.6 and R.sup.7 each have the meanings set forth in the specification. The compounds are useful for the treatment of various central nervous system disorders such as epilepsy and other convulsive disorders, anxiety, sleep disorders and memory disorders.

  本专利申请公开了具有以下结构的化合物或其药用可接受的盐：其中R.sup.3、R.sup.4、R.sup.6和R.sup.7在规范中有所述含义。这些化合物可用于治疗各种中枢神经系统疾病，如癫痫和其他惊厥性疾病、焦虑、睡眠障碍和记忆障碍。
• IMIDAZOLE DERIVATIVES AND THEIR USE AS MODULATORS OF CYCLIN DEPENDENT KINASES
  申请人：Howard Steven

  公开号：US20120101064A1

  公开（公告）日：2012-04-26

  The invention provides compounds of the formula (I): and salts, tautomers, solvates and N-oxides thereof; wherein Q is CH or N; X is N, N + —O − or CR 3 ; Y is N, N + —O − or CR 3a ; R 1 and R 2 are independently selected from hydrogen and various substituents as defined in the claims; or R 1 and R 2 together with the atoms to which they are attached, link to form an optionally substituted carbocyclic or heterocyclic aromatic or non-aromatic ring of 4 to 7 members; R 3 is selected from hydrogen and various substituents; and R 3a is selected from hydrogen and various substituents as defined in the claims. Also provided are pharmaceutical compositions containing the compounds of formula (I), processes for making the compounds and the medical uses of the compounds. The compounds of formula (I) have activity as inhibitors of CDK kinases and are useful in the treatment of inter alia proliferative diseases such as cancers.

  本发明提供了式（I）的化合物及其盐，互变异构体，溶剂合物和N-氧化物；其中Q为CH或N；X为N，N+—O−或CR3；Y为N，N+—O−或CR3a；R1和R2分别选自氢和定义在权利要求中的各种取代基；或者R1和R2与它们附着的原子一起连接形成一个可选取代的4到7个成员的碳环芳香族或杂环芳香族或非芳香族环；R3选自氢和各种取代基；而R3a选自氢和定义在权利要求中的各种取代基。还提供了含有式（I）化合物的药物组合物，制备化合物的过程以及化合物的医药用途。式（I）化合物具有作为CDK激酶抑制剂的活性，并可用于治疗增殖性疾病，如癌症等。
• Imidazole derivatives and their use as modulators of cyclin dependent kinases
  申请人：Howard Steven

  公开号：US08598217B2

  公开（公告）日：2013-12-03

  The invention provides compounds of the formula (I): and salts, tautomers, solvates and N-oxides thereof; wherein Q is CH or N; X is N, N+—O− or CR3; Y is N, N+—O− or CR3a; R1 and R2 are independently selected from hydrogen and various substituents as defined in the claims; or R1 and R2 together with the atoms to which they are attached, link to form an optionally substituted carbocyclic or heterocyclic aromatic or non-aromatic ring of 4 to 7 members; R3 is selected from hydrogen and various substituents; and R3a is selected from hydrogen and various substituents as defined in the claims. Also provided are pharmaceutical compositions containing the compounds of formula (I), processes for making the compounds and the medical uses of the compounds. The compounds of formula (I) have activity as inhibitors of CDK kinases and are useful in the treatment of inter alia proliferative diseases such as cancers.

  本发明提供了公式（I）的化合物及其盐、互变异构体、溶剂合物和N-氧化物；其中Q为CH或N；X为N、N+—O−或CR3；Y为N、N+—O−或CR3a；R1和R2独立地选择氢和各种取代基，如权利要求中所定义的；或者R1和R2与它们所连接的原子一起，链接形成一个选择性取代的4到7个成员的碳环或杂环芳香或非芳香环；R3选择氢和各种取代基；R3a选择氢和各种取代基，如权利要求中所定义的。还提供了含有公式（I）化合物的制药组合物、制备化合物的方法以及化合物的医药用途。公式（I）化合物具有作为CDK激酶抑制剂的活性，并且在治疗增殖性疾病，如癌症等方面是有用的。