2-(2,4-Di-1-pyrrolidinyl-9H-pyrimido(4,5-b)indol-9-yl)-1-(1-pyrrolidinyl)ethanone | 214212-39-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: 2-(2,4-Di-1-pyrrolidinyl-9H-pyrimido(4,5-b)indol-9-yl)-1-(1-pyrrolidinyl)ethanone
• 英文别名: 2-(2,4-dipyrrolidin-1-ylpyrimido[4,5-b]indol-9-yl)-1-pyrrolidin-1-ylethanone
• CAS: 214212-39-2
• 化学式: C₂₄H₃₀N₆O
• 分子量: 418.542
• InChiKey: UZMWVMXNKZSFIP-UHFFFAOYSA-N

物化性质

• 沸点：
  638.9±65.0 °C(Predicted)
• 密度：
  1.40±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  31
• 可旋转键数：
  4
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  57.5
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  2-(2,4-Di-1-pyrrolidinyl-9H-pyrimido(4,5-b)indol-9-yl)-1-(1-pyrrolidinyl)ethanone 在 盐酸 作用下， 以 水 为溶剂， 反应 0.5h， 以97.4%的产率得到1-[(2,4-di-1-pyrrolidinyl-9H-pyrimido[4,5-b]indol-9-yl)acetyl]pyrrolidine hydrochloride
  参考文献：
  名称：

  Synthesis of 2,4-Di-1-pyrrolidinyl-9H-pyrimido[4,5-b]indoles, Including Antiasthma Clinical Candidate PNU-142731A

  摘要：

  Two syntheses are described for 1-[(2,4.di-1-pyrrolidinyl-9H-pyrimido[4,5-b]indol-9-yl)-acetyl]pyrrolidine hydrochloride (PNU-142731A), a clinical candidate in the asthma area. The route involving the initial regioselective addition of glycine ethyl ester to commercially available 2,4,6-trichloropyrimidine is particularly well suited for large-scale operation, as it is short, proceeds in good yield, is operationally straightforward, and requires no chromatographic purification of intermediates.

  DOI：

  10.1021/op000221p
• 作为产物：
  描述：

  5,6,7,8-tetrahydro-9-(2-hydroxy-1-ethyl)-2,4-di-1-pyrrolidinyl-5H-pyrimido[4,5-b]indole 在 咪唑 、 5%-palladium/activated carbon 、 氢气 、 碘 、 叔丁基锂 、 三苯基膦 作用下， 以 四氢呋喃 、 5,5-dimethyl-1,3-cyclohexadiene 、 水 、 正戊烷 为溶剂， 反应 27.77h， 生成 2-(2,4-Di-1-pyrrolidinyl-9H-pyrimido(4,5-b)indol-9-yl)-1-(1-pyrrolidinyl)ethanone
  参考文献：
  名称：

  Synthesis of 2,4-Di-1-pyrrolidinyl-9H-pyrimido[4,5-b]indoles, Including Antiasthma Clinical Candidate PNU-142731A

  摘要：

  Two syntheses are described for 1-[(2,4.di-1-pyrrolidinyl-9H-pyrimido[4,5-b]indol-9-yl)-acetyl]pyrrolidine hydrochloride (PNU-142731A), a clinical candidate in the asthma area. The route involving the initial regioselective addition of glycine ethyl ester to commercially available 2,4,6-trichloropyrimidine is particularly well suited for large-scale operation, as it is short, proceeds in good yield, is operationally straightforward, and requires no chromatographic purification of intermediates.

  DOI：

  10.1021/op000221p

文献信息

• Self-emulsifying formulation for lipophilic compounds
  申请人：——

  公开号：US20030044434A1

  公开（公告）日：2003-03-06

  The present invention provides a novel pharmaceutical composition based on the use of a particular oil phase which comprises a lipophilic, pharmaceutically active agent, a mixture of diglyceride and monoglyceride in a ratio of from about 9:1 to about 6:4 by weight (diglyceride:monoglyceride) wherein the diglyceride and monoglyceride are mono- or di-unsaturated fatty acid esters of glycerol having sixteen to twenty-two carbon chain length, one or more pharmaceutically acceptable solvents, and one or more pharmaceutically acceptable surfactants. The composition is in a form of self-emulsifying formulation which provides high concentration and high oral bioavailability for lipophilic compounds.

  本发明提供了一种基于特定油相的新型药物组合物，该油相包括亲脂性药物活性剂、重量比约为 9:1 至约 6:4 的二甘油酯和单甘油酯混合物（二甘油酯：其中二甘油酯和单甘油酯是具有十六至二十二碳链长度的甘油的单或双不饱和脂肪酸酯、一种或多种药学上可接受的溶剂，以及一种或多种药学上可接受的表面活性剂。该组合物为自乳化制剂，可为亲脂性化合物提供高浓度和高口服生物利用度。
• Combination for the treatment of airway disorders
  申请人：Hanauer Guido

  公开号：US20050165041A1

  公开（公告）日：2005-07-28

  The invention relates to the combination of proton pump inhibitors and airway therapeutics for the treatment of airway disorders.

  本发明涉及质子泵抑制剂和气道治疗剂的组合，用于治疗气道疾病。
• Organic Process Research and Development. 2001, 5, 144-151
  作者：

  DOI：——

  日期：——
• SELF-EMULSIFYING FORMULATION FOR LIPOPHILIC COMPOUNDS
  申请人：PHARMACIA & UPJOHN COMPANY

  公开号：EP0999826A1

  公开（公告）日：2000-05-17
• NEW COMBINATION OF REVERSIBLE PROTON PUMP INHIBITORS AND AIRWAY THERAPEUTICS FOR TREATING AIRWAY DISORDERS
  申请人：ALTANA Pharma AG

  公开号：EP1506016A2

  公开（公告）日：2005-02-16