4-((4-(cyclopentyloxy)pyrimidin-2-yl)amino)benzonitrile | 1350435-11-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 4-((4-(cyclopentyloxy)pyrimidin-2-yl)amino)benzonitrile
• 英文别名: 4-[[4-(Cyclopentoxy)pyrimidin-2-yl]amino]benzonitrile；4-[(4-cyclopentyloxypyrimidin-2-yl)amino]benzonitrile
• CAS: 1350435-11-8
• 化学式: C₁₆H₁₆N₄O
• 分子量: 280.329
• InChiKey: MLLBLLGOYWPMND-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  21
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  70.8
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  对氨基苯腈 在 sodium hydride 、 三氯氧磷 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 14.5h， 生成 4-((4-(cyclopentyloxy)pyrimidin-2-yl)amino)benzonitrile
  参考文献：
  名称：

  Design, synthesis and biological evaluation of cycloalkyl arylpyrimidines (CAPYs) as HIV-1 NNRTIs

  摘要：

  A series of 18 cycloalkyl arylpyrimidines (CAPYs) were designed from lead compounds diarylpyrimidines (DAPYs), synthesized and evaluated for in vitro anti-HIV activity. Among them, the compound 1p displayed potent anti-HIV-1 activity against WT HIV-1 with an EC50 value of 0.055 mu M and a selectivity index (SI) > 7290. The preliminary structure-activity relationship (SAR) of this new series of compounds was also investigated, which enriched the SAR of diarylpyrimidines (DAPYs). (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2011.10.002

文献信息

• Design, synthesis and biological evaluation of cycloalkyl arylpyrimidines (CAPYs) as HIV-1 NNRTIs
  作者：Shuang-Xi Gu、Shi-Qiong Yang、Qiu-Qin He、Xiao-Dong Ma、Fen-Er Chen、Hui-Fang Dai、Erik De Clercq、Jan Balzarini、Christophe Pannecouque

  DOI：10.1016/j.bmc.2011.10.002

  日期：2011.12

  A series of 18 cycloalkyl arylpyrimidines (CAPYs) were designed from lead compounds diarylpyrimidines (DAPYs), synthesized and evaluated for in vitro anti-HIV activity. Among them, the compound 1p displayed potent anti-HIV-1 activity against WT HIV-1 with an EC50 value of 0.055 mu M and a selectivity index (SI) > 7290. The preliminary structure-activity relationship (SAR) of this new series of compounds was also investigated, which enriched the SAR of diarylpyrimidines (DAPYs). (C) 2011 Elsevier Ltd. All rights reserved.