2-N-[(1S)-1-phenylethyl]pyridine-2,4-diamine | 1026029-48-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 2-N-[(1S)-1-phenylethyl]pyridine-2,4-diamine
• CAS: 1026029-48-0
• 化学式: C₁₃H₁₅N₃
• 分子量: 213.282
• InChiKey: HEIVOTJYBZCSTF-JTQLQIEISA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  50.9
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-N-[(1S)-1-phenylethyl]pyridine-2,4-diamine 、 4-(2-氯嘧啶-4-基)苯甲酸甲酯 在 palladium diacetate caesium carbonate 、 R-(+)-1,1'-联萘-2,2'-双二苯膦 作用下， 以 1,4-二氧六环 为溶剂， 反应 20.0h， 生成 methyl 4-[2-[[2-[[(1S)-1-phenylethyl]amino]pyridin-4-yl]amino]pyrimidin-4-yl]benzoate
  参考文献：
  名称：

  Pyrimidine-based inhibitors of CaMKIIδ

  摘要：

  Non-ATP competitive pyrimidine-based inhibitors of CaMKIId were identified. Computational studies were enlisted to predict the probable mode of binding. The results of the computational studies led to the design of ATP competitive inhibitors with optimized hinge interactions. Inhibitors of this class possessed improved enzyme and cellular activity compared to early leads. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.02.056
• 作为产物：
  描述：

  4-nitro-N-[(1S)-1-phenylethyl]pyridin-2-amine 在 palladium on activated charcoal 氢气 作用下， 以 乙醇 为溶剂， 生成 2-N-[(1S)-1-phenylethyl]pyridine-2,4-diamine
  参考文献：
  名称：

  Pyrimidine-based inhibitors of CaMKIIδ

  摘要：

  Non-ATP competitive pyrimidine-based inhibitors of CaMKIId were identified. Computational studies were enlisted to predict the probable mode of binding. The results of the computational studies led to the design of ATP competitive inhibitors with optimized hinge interactions. Inhibitors of this class possessed improved enzyme and cellular activity compared to early leads. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.02.056

文献信息

• Pyrimidine-based inhibitors of CaMKIIδ
  作者：Babu Mavunkel、Yong-jin Xu、Bindu Goyal、Don Lim、Qing Lu、Zheng Chen、Dan-Xiong Wang、Jeffrey Higaki、Indrani Chakraborty、Albert Liclican、Steve Sideris、Maureen Laney、Ulrike Delling、Rosanne Catalano、Linda S. Higgins、Hui Wang、Jing Wang、Ying Feng、Sundeep Dugar、Daniel E. Levy

  DOI：10.1016/j.bmcl.2008.02.056

  日期：2008.4

  Non-ATP competitive pyrimidine-based inhibitors of CaMKIId were identified. Computational studies were enlisted to predict the probable mode of binding. The results of the computational studies led to the design of ATP competitive inhibitors with optimized hinge interactions. Inhibitors of this class possessed improved enzyme and cellular activity compared to early leads. (C) 2008 Elsevier Ltd. All rights reserved.