1-苄基-3-甲基-4H-喹唑啉-2-酮 | 591781-21-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 中文名称: 1-苄基-3-甲基-4H-喹唑啉-2-酮
• 英文名称: 1-benzyl-3-methyl-3,4-dihydroquinazolin-2(1H)-one
• 英文别名: 1-benzyl-3-methyl-4H-quinazolin-2-one
• CAS: 591781-21-4
• 化学式: C₁₆H₁₆N₂O
• 分子量: 252.316
• InChiKey: OEAYRXQZLQBSQS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  19
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  23.6
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  二苄基碳酸盐[脂] 、 3,4-二氢-3-甲基-2(1H)-喹唑啉酮 在 三乙烯二胺 、 四丁基氯化铵 作用下， 以 乙腈 为溶剂， 160.0 ℃ 、2.0 MPa 条件下， 反应 0.2h， 以41%的产率得到1-苄基-3-甲基-4H-喹唑啉-2-酮
  参考文献：
  名称：

  Accelerated benzylation reaction utilizing dibenzyl carbonate as an alkylating reagent

  摘要：

  Ionic liquids can effectively accelerate slow N-benzylation reactions utilizing dibenzyl carbonate as an alkylating reagent. By applying microwave irradiation in the presence of the same ionic liquid, additional rate enhancement was accomplished. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(03)01711-8

文献信息

• Chiral Analogues of PFI-1 as BET Inhibitors and Their Functional Role in Myeloid Malignancies
  作者：Bianca Altenburg、Marcus Frings、Jan-Hendrik Schöbel、Jonas Goßen、Kristina Pannen、Kim Vanderliek、Giulia Rossetti、Steffen Koschmieder、Nicolas Chatain、Carsten Bolm

  DOI：10.1021/acsmedchemlett.9b00625

  日期：2020.10.8

  Structural analogues of PFI-1 varying at the sulfur core were prepared, and their activities as BET inhibitors in myeloid cell lines and primary cells from patients with acute myeloid leukemia were studied. Docking calculations followed by molecular dynamics simulations revealed the binding mode of the newly prepared inhibitors, suggesting explanations for the observed high enantiospecificity of the inhibitory activity.
• Accelerated benzylation reaction utilizing dibenzyl carbonate as an alkylating reagent
  作者：Wen-Chung Shieh、Mario Lozanov、Oljan Repič

  DOI：10.1016/s0040-4039(03)01711-8

  日期：2003.9

  Ionic liquids can effectively accelerate slow N-benzylation reactions utilizing dibenzyl carbonate as an alkylating reagent. By applying microwave irradiation in the presence of the same ionic liquid, additional rate enhancement was accomplished. (C) 2003 Elsevier Ltd. All rights reserved.