4-(Pyrimidin-4-ylamino)-piperidine-1-carboxylic acid tert-butyl ester | 1448854-95-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 英文名称: 4-(Pyrimidin-4-ylamino)-piperidine-1-carboxylic acid tert-butyl ester
• 英文别名: tert-Butyl 4-(pyrimidin-4-ylamino)piperidine-1-carboxylate；tert-butyl 4-(pyrimidin-4-ylamino)piperidine-1-carboxylate
• CAS: 1448854-95-2
• 化学式: C₁₄H₂₂N₄O₂
• 分子量: 278.354
• InChiKey: ZROJKRQFCKOKTR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  20
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.64
• 拓扑面积：
  67.4
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  4-(Pyrimidin-4-ylamino)-piperidine-1-carboxylic acid tert-butyl ester 在 盐酸 、 双(三甲基硅烷基)氨基钾 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 生成 Piperidin-4-yl-propyl-pyrimidin-4-yl-amine
  参考文献：
  名称：

  1,3,4 trisubstituted pyrrolidine CCR5 receptor antagonists bearing 4-aminoheterocycle substituted piperidine side chains

  摘要：

  A new class of 4-(aminoheterocycle)piperidine derived 1,3,4 trisubstituted pyrrolidine CCR5 antagonists is reported. Compound 4a is shown to have good binding affinity (1.8 nM) and antiviral activity in PBMC's (IC95 = 50 nM). Compound 4a also has improved PK properties relative to 1. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00988-5
• 作为产物：
  描述：

  1-Boc-4-苄氨基哌啶 在 palladium on activated charcoal palladium diacetate 、 氢气 、 R-(+)-1,1'-联萘-2,2'-双二苯膦 、 sodium t-butanolate 作用下， 以 1,4-二氧六环 、 甲醇 为溶剂， 生成 4-(Pyrimidin-4-ylamino)-piperidine-1-carboxylic acid tert-butyl ester
  参考文献：
  名称：

  1,3,4 trisubstituted pyrrolidine CCR5 receptor antagonists bearing 4-aminoheterocycle substituted piperidine side chains

  摘要：

  A new class of 4-(aminoheterocycle)piperidine derived 1,3,4 trisubstituted pyrrolidine CCR5 antagonists is reported. Compound 4a is shown to have good binding affinity (1.8 nM) and antiviral activity in PBMC's (IC95 = 50 nM). Compound 4a also has improved PK properties relative to 1. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00988-5

文献信息

• 1,3,4 trisubstituted pyrrolidine CCR5 receptor antagonists bearing 4-aminoheterocycle substituted piperidine side chains
  作者：Christopher A Willoughby、Keith G Rosauer、Jeffery J Hale、Richard J Budhu、Sander G Mills、Kevin T Chapman、Malcolm MacCoss、Lorraine Malkowitz、Martin S Springer、Sandra L Gould、Julie A DeMartino、Salvatore J Siciliano、Margaret A Cascieri、Anthony Carella、Gwen Carver、Karen Holmes、William A Schleif、Renee Danzeisen、Daria Hazuda、Joseph Kessler、Janet Lineberger、Michael Miller、Emilio A Emini

  DOI：10.1016/s0960-894x(02)00988-5

  日期：2003.2

  A new class of 4-(aminoheterocycle)piperidine derived 1,3,4 trisubstituted pyrrolidine CCR5 antagonists is reported. Compound 4a is shown to have good binding affinity (1.8 nM) and antiviral activity in PBMC's (IC95 = 50 nM). Compound 4a also has improved PK properties relative to 1. (C) 2002 Elsevier Science Ltd. All rights reserved.