3-(Dimethylaminomethylidene)-1,5-diphenylpentane-2,4-dione | 205116-63-8

• 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: 3-(Dimethylaminomethylidene)-1,5-diphenylpentane-2,4-dione
• CAS: 205116-63-8
• 化学式: C₂₀H₂₁NO₂
• 分子量: 307.392
• InChiKey: NQBZKQYGTNOREV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  23
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  37.4
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  乙酰乙酰胺 、 3-(Dimethylaminomethylidene)-1,5-diphenylpentane-2,4-dione 在 sodium hydride 作用下， 以 四氢呋喃 为溶剂， 反应 24.0h， 以70%的产率得到3-Acetyl-6-benzyl-5-phenylacetyl-1H-pyridin-2-one
  参考文献：
  名称：

  3-Acetyl-5-acylpyridin-2(1H)-ones and 3-acetyl-7,8-dihydro-2,5(1H,6H)-quinolinediones: synthesis, cardiotonic activity and computational studies

  摘要：

  A series of milrinone analogues, namely 6-substituted 3-acetyl-5-acylpyridin-2(1H)-ones 4a-c, e, f and 7-substituted or unsubstituted 3-acetyl-7,8-dihydro-2,5(1H,6H)-quinolinediones 4g-j, in which the cyano group was replaced by the acetyl function, was prepared. In a preliminary pharmacological investigation on spontaneously beating atria from reserpine-treated guinea-pigs, all new compounds did not induce any inotropic effect equivalent or higher than that of the milrinone chosen as the reference compound. In order to rationalise how the structure modifications influence the activity and the selectivity of the title compounds, a computational study has been performed. The important role of the substituents in position-3 and -6 on the pyridone nucleus has been highlighted. (C) 1999 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0014-827x(99)00053-1
• 作为产物：
  描述：

  1,5-diphenyl-2,4-pentanedione 、 N,N-二甲基甲酰胺二甲基缩醛 反应 2.0h， 以22%的产率得到3-(Dimethylaminomethylidene)-1,5-diphenylpentane-2,4-dione
  参考文献：
  名称：

  Fossa; Boggia; Lo Presti, Il Farmaco, 1997, vol. 52, # 8-9, p. 523 - 530

  摘要：

  DOI：