1-[3,5-Bis(trifluoromethyl)phenyl]-3-(2-isopropyl-4-oxo-quinazolin-3-yl)urea

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 英文名称: 1-[3,5-Bis(trifluoromethyl)phenyl]-3-(2-isopropyl-4-oxo-quinazolin-3-yl)urea
• 英文别名: 1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-oxo-2-propan-2-ylquinazolin-3-yl)urea
• 化学式: C₂₀H₁₆F₆N₄O₂
• 分子量: 458.363
• InChiKey: YGOTXAYJDGTHLG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  32
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  73.8
• 氢给体数：
  2
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  3,5-双(三氟甲基)苯基异氰酸酯 、 3-氨基-2-异丙基-4(3H)-喹唑啉酮 以 乙酸乙酯 为溶剂， 反应 96.0h， 生成 1-[3,5-Bis(trifluoromethyl)phenyl]-3-(2-isopropyl-4-oxo-quinazolin-3-yl)urea
  参考文献：
  名称：

  The identification and characterization of hydrazinyl urea-based antibacterial agents through combinatorial chemistry

  摘要：

  An effort to identify novel inhibitors of peptidoglycan synthesis with antibacterial activity resulted in the discovery of a series of biaryl urea-based antibacterial agents through isolation of a by-product from a mixture-based combinatorial library of semi-carbazones and subsequent parallel synthesis efforts. The compounds were shown to possess broad spectrum antibacterial activity against gram-positive drug resistant pathogens, and showed apparent specificity for disruption of the bacterial cell wall biosynthesis pathway. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00160-3

文献信息

• The identification and characterization of hydrazinyl urea-based antibacterial agents through combinatorial chemistry
  作者：Lawrence J. Wilson、Timothy W. Morris、Qimin Wu、Paul J. Renick、Christian N. Parker、Michael C. Davis、Helana D. McKeever、Paul M. Hershberger、A.Greg Switzer、Gary Shrum、Shyam Sunder、David R. Jones、Shari S. Soper、Roy L.M. Dobson、Thomas Burt、Kenneth L. Morand、Mark Stella

  DOI：10.1016/s0960-894x(01)00160-3

  日期：2001.5

  An effort to identify novel inhibitors of peptidoglycan synthesis with antibacterial activity resulted in the discovery of a series of biaryl urea-based antibacterial agents through isolation of a by-product from a mixture-based combinatorial library of semi-carbazones and subsequent parallel synthesis efforts. The compounds were shown to possess broad spectrum antibacterial activity against gram-positive drug resistant pathogens, and showed apparent specificity for disruption of the bacterial cell wall biosynthesis pathway. (C) 2001 Elsevier Science Ltd. All rights reserved.