4-(3-methyl-2,4-dioxo-3,4-dihydro-2H-benzo[g]pteridin-10-yl)-benzonitrile | 65626-89-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 蝶啶及其衍生物
• 英文名称: 4-(3-methyl-2,4-dioxo-3,4-dihydro-2H-benzo[g]pteridin-10-yl)-benzonitrile
• 英文别名: 4-(3-Methyl-2,4-dioxobenzo[g]pteridin-10-yl)benzonitrile
• CAS: 65626-89-3
• 化学式: C₁₈H₁₁N₅O₂
• 分子量: 329.318
• InChiKey: IBLDCZLWUJNDJW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  25
• 可旋转键数：
  1
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  89.1
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4-(3-methyl-2,4-dioxo-3,4-dihydro-2H-benzo[g]pteridin-10-yl)-benzonitrile 在 硫酸 、 溶剂黄146 作用下， 反应 2.0h， 以69%的产率得到4-(3-Methyl-2,4-dioxo-3,4-dihydro-2H-benzo[g]pteridin-10-yl)-benzoic acid
  参考文献：
  名称：

  Flavins as potential antimalarials. 2. 3-Methyl-10-(substituted-phenyl)flavins

  摘要：

  A series of 3-methyl-10-(substituted-phenyl)flavins was prepared and tested for antimalarial activity against the lethal parasite Plasmodium vinckei in mice. Several of these analogues were found to be effective antimalarial agents. A quantitative structure-activity relationship study was undertaken with 44 analogues and no satisfactory relationship could be established.

  DOI：

  10.1021/jm00110a009
• 作为产物：
  描述：

  6-氯-3-甲基尿嘧啶 在 乙酸酐 、 溶剂黄146 、 N,N-二乙基苯胺 作用下， 反应 1.0h， 生成 4-(3-methyl-2,4-dioxo-3,4-dihydro-2H-benzo[g]pteridin-10-yl)-benzonitrile
  参考文献：
  名称：

  Flavins as potential antimalarials. 2. 3-Methyl-10-(substituted-phenyl)flavins

  摘要：

  A series of 3-methyl-10-(substituted-phenyl)flavins was prepared and tested for antimalarial activity against the lethal parasite Plasmodium vinckei in mice. Several of these analogues were found to be effective antimalarial agents. A quantitative structure-activity relationship study was undertaken with 44 analogues and no satisfactory relationship could be established.

  DOI：

  10.1021/jm00110a009

文献信息

• COWDEN, WILLIAM B.;HALLADAY, PETER K.;CUNNINGHAM, ROSS B.;HUNT, NICHOLAS +, J. MED. CHEM., 34,(1991) N, C. 1818-1822
  作者：COWDEN, WILLIAM B.、HALLADAY, PETER K.、CUNNINGHAM, ROSS B.、HUNT, NICHOLAS +

  DOI：——

  日期：——
• YONEDA F.; SHINOZUKA K.; SAKUMA Y.; NITTA Y., HETEROCYCLES, 1978, 9, NO 1, 7-10
  作者：YONEDA F.、 SHINOZUKA K.、 SAKUMA Y.、 NITTA Y.

  DOI：——

  日期：——
• Flavins as potential antimalarials. 2. 3-Methyl-10-(substituted-phenyl)flavins
  作者：William B. Cowden、Peter K. Halladay、Ross B. Cunningham、Nicholas H. Hunt、Ian A. Clark

  DOI：10.1021/jm00110a009

  日期：1991.6

  A series of 3-methyl-10-(substituted-phenyl)flavins was prepared and tested for antimalarial activity against the lethal parasite Plasmodium vinckei in mice. Several of these analogues were found to be effective antimalarial agents. A quantitative structure-activity relationship study was undertaken with 44 analogues and no satisfactory relationship could be established.
• ?Turn ON/OFF your LOV light?: Borondipyrromethene-Flavin Dyads as Biomimetic Switches Derived from the LOV Domain
  作者：Christian Trieflinger、Knut Rurack、J�rg Daub

  DOI：10.1002/anie.200462377

  日期：2005.4.8