N-[4-(3,4-Dimethoxy-phenyl)-6-isobutyrylamino-[1,3,5]triazin-2-yl]-isobutyramide | 186834-96-8

• 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: N-[4-(3,4-Dimethoxy-phenyl)-6-isobutyrylamino-[1,3,5]triazin-2-yl]-isobutyramide
• 英文别名: N-[4-(3,4-dimethoxyphenyl)-6-(2-methylpropanoylamino)-1,3,5-triazin-2-yl]-2-methylpropanamide
• CAS: 186834-96-8
• 化学式: C₁₉H₂₅N₅O₄
• 分子量: 387.439
• InChiKey: AUHOZDFNBVFHAN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  28
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  115
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  10-Isobutyl-7,8-dimethyl-10H-benzo[g]pteridine-2,4-dione 、 N-[4-(3,4-Dimethoxy-phenyl)-6-isobutyrylamino-[1,3,5]triazin-2-yl]-isobutyramide 以 氘代氯仿 为溶剂， 生成 N-[4-(3,4-Dimethoxy-phenyl)-6-isobutyrylamino-[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：

  3,4-二甲氧基苄腈 在 吡啶 、 氢氧化钾 作用下， 以 戊醇 为溶剂， 反应 48.0h， 生成 N-[4-(3,4-Dimethoxy-phenyl)-6-isobutyrylamino-[1,3,5]triazin-2-yl]-isobutyramide
  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

文献信息

• Model Systems for Flavoenzyme Activity. Regulation of Flavin Recognition via Modulation of Receptor Hydrogen-Bond Donor−Acceptor Properties
  作者：Robert Deans、Graeme Cooke、Vincent M. Rotello

  DOI：10.1021/jo961877c

  日期：1997.2.1

  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.