1-(2,4-Dimethoxy-phenyl)-3-isopropyl-1-{1-[3-(4-methyl-piperazin-1-yl)-4-oxo-3,4-dihydro-quinazolin-2-yl]-ethyl}-urea | 770746-52-6

• 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-(2,4-Dimethoxy-phenyl)-3-isopropyl-1-{1-[3-(4-methyl-piperazin-1-yl)-4-oxo-3,4-dihydro-quinazolin-2-yl]-ethyl}-urea
• 英文别名: 1-(2,4-Dimethoxyphenyl)-1-[1-[3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]-3-propan-2-ylurea
• CAS: 770746-52-6
• 化学式: C₂₇H₃₆N₆O₄
• 分子量: 508.621
• InChiKey: UUKGQJQFTRLAHY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  37
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  90
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  2-乙基-苯并[d][1,3]噁嗪-4-酮 在 N-甲基吡咯烷酮 、 溴 、 sodium acetate 、 溶剂黄146 作用下， 以 1,2-二氯乙烷 为溶剂， 生成 1-(2,4-Dimethoxy-phenyl)-3-isopropyl-1-{1-[3-(4-methyl-piperazin-1-yl)-4-oxo-3,4-dihydro-quinazolin-2-yl]-ethyl}-urea
  参考文献：
  名称：

  Quinazolinone fungal efflux pump inhibitors. Part 2: In vitro structure–activity relationships of (N-methyl-piperazinyl)-containing derivatives

  摘要：

  Structure-activity relationships of a novel series of fungal efflux pump inhibitors with respect to potentiation of the activity of fluconazole against strains of Candida albicans and Candida glabrata over-expressing ABC-type efflux pumps are systematically explored. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.07.071

文献信息

• Quinazolinone fungal efflux pump inhibitors. Part 2: In vitro structure–activity relationships of (N-methyl-piperazinyl)-containing derivatives
  作者：William J. Watkins、Rémy C. Lemoine、Lee Chong、Aesop Cho、Thomas E. Renau、Bonnie Kuo、Vickie Wong、Maria Ludwikow、Negar Garizi、Nadeem Iqbal、John Barnard、Renata Jankowska、Rajeshwar Singh、Deidre Madsen、Karen Lolans、Olga Lomovskaya、Uma Oza、Michael N. Dudley

  DOI：10.1016/j.bmcl.2004.07.071

  日期：2004.10

  Structure-activity relationships of a novel series of fungal efflux pump inhibitors with respect to potentiation of the activity of fluconazole against strains of Candida albicans and Candida glabrata over-expressing ABC-type efflux pumps are systematically explored. (C) 2004 Elsevier Ltd. All rights reserved.