2-methyl-N-[4-(2-methylpropanoylamino)-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]propanamide | 186834-93-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2-methyl-N-[4-(2-methylpropanoylamino)-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]propanamide
• CAS: 186834-93-5
• 化学式: C₁₈H₂₀F₃N₅O₂
• 分子量: 395.384
• InChiKey: DGNIYXRHSXYWCJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  28
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  96.9
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  10-Isobutyl-7,8-dimethyl-10H-benzo[g]pteridine-2,4-dione 、 2-methyl-N-[4-(2-methylpropanoylamino)-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]propanamide 以 氘代氯仿 为溶剂， 生成 N-[4-Isobutyrylamino-6-(3-trifluoromethyl-phenyl)-[1,3,5]triazin-2-yl]-isobutyramide; compound with 10-isobutyl-7,8-dimethyl-10H-benzo[g]pteridine-2,4-dione
  参考文献：
  名称：

  Model Systems for Flavoenzyme Activity. Regulation of Flavin Recognition via Modulation of Receptor Hydrogen-Bond Donor−Acceptor Properties

  摘要：

  We have synthesized a new family of receptors for flavins based on 6-aryl-2,4-(acyldiamino)-s-triazines. In these synthetic hosts, systematic variation of the spatially remote substituents on the 6-aryl ring alters the hydrogen-bond-donating abilities of the amide functionality and the hydrogen-bond-accepting properties of the triazine N(3). This variation results in a strong modulation of the efficiency of flavin binding, with association constants for the receptor flavin complexes ranging over an 8-fold range.

  DOI：

  10.1021/jo961877c
• 作为产物：
  描述：

  间三氟甲基苯腈 在 吡啶 、 氢氧化钾 作用下， 以 戊醇 为溶剂， 反应 48.0h， 生成 2-methyl-N-[4-(2-methylpropanoylamino)-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]propanamide
  参考文献：
  名称：

  Model Systems for Flavoenzyme Activity. Regulation of Flavin Recognition via Modulation of Receptor Hydrogen-Bond Donor−Acceptor Properties

  摘要：

  We have synthesized a new family of receptors for flavins based on 6-aryl-2,4-(acyldiamino)-s-triazines. In these synthetic hosts, systematic variation of the spatially remote substituents on the 6-aryl ring alters the hydrogen-bond-donating abilities of the amide functionality and the hydrogen-bond-accepting properties of the triazine N(3). This variation results in a strong modulation of the efficiency of flavin binding, with association constants for the receptor flavin complexes ranging over an 8-fold range.

  DOI：

  10.1021/jo961877c