trans-2,4-dichloro-6-(2-(pyridin-2-yl)vinyl)pyrimidine

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: trans-2,4-dichloro-6-(2-(pyridin-2-yl)vinyl)pyrimidine
• 英文别名: 2,4-dichloro-6-[(E)-2-pyridin-2-ylethenyl]pyrimidine
• 化学式: C₁₁H₇Cl₂N₃
• 分子量: 252.103
• InChiKey: ZZDVOKFQZFVNEE-SNAWJCMRSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  38.7
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  吡啶-2-甲醛 、 2,4-二氯-6-甲基嘧啶 在 sodium hydride 、 三乙胺 作用下， 以 四氢呋喃 、 mineral oil 为溶剂， 反应 0.67h， 以30%的产率得到trans-2,4-dichloro-6-(2-(pyridin-2-yl)vinyl)pyrimidine
  参考文献：
  名称：

  TETRA-ARYL CYCLOBUTANE INHIBITORS OF ANDROGEN RECEPTOR ACTION FOR THE TREATMENT OF HORMONE REFRACTORY CANCER

  摘要：

  本公开提供了四取代环丁烷抑制剂的雄激素受体作用，并使用这些抑制剂的方法，用于治疗激素难治性癌症。

  公开号：

  US20160229811A1

文献信息

• TETRA-ARYL CYCLOBUTANE INHIBITORS OF ANDROGEN RECEPTOR ACTION FOR THE TREATMENT OF HORMONE REFRACTORY CANCER
  申请人：THE BOARD OF TRUSTEES OF THE UNIVERSITY OF ILLINOIS

  公开号：US20160229811A1

  公开（公告）日：2016-08-11

  The present disclosure provides tetra-substituted cyclobutane inhibitors of Androgen Receptor Action, and methods of using such inhibitors, for the treatment of hormone-refractory cancers.

  本公开提供了四取代环丁烷抑制剂的雄激素受体作用，并使用这些抑制剂的方法，用于治疗激素难治性癌症。
• [EN] TETRA-ARYL CYCLOBUTANE INHIBITORS OF ANDROGEN RECEPTOR ACTION FOR THE TREATMENT OF HORMONE REFRACTORY CANCER<br/>[FR] INHIBITEURS TÉTRA-ARYLE-CYCLOBUTANE DE L'ACTION DU RÉCEPTEUR DES ANDROGÈNES POUR LE TRAITEMENT D'UN CANCER RÉFRACTAIRE AUX HORMONES
  申请人：UNIV ILLINOIS

  公开号：WO2015048246A1

  公开（公告）日：2015-04-02

  The present disclosure provides tetra-substituted cyclobutane inhibitors of Androgen Receptor Action, and methods of using such inhibitors, for the treatment of hormone-refractory cancers.

  本公开提供了四取代环丁烷抑制剂，用于雄激素受体作用的抑制剂，并提供了使用这些抑制剂治疗激素难治性癌症的方法。
• US9868705B2
  申请人：——

  公开号：US9868705B2

  公开（公告）日：2018-01-16
• π–π Interaction Energies as Determinants of the Photodimerization of Mono-, Di-, and Triazastilbenes
  作者：Alexander A. Parent、Daniel H. Ess、John A. Katzenellenbogen

  DOI：10.1021/jo500457n

  日期：2014.6.20

  We describe the quantitative [2 + 2] photo-cycloaddition of crystalline trans-2,4-dichloro-6-styrylpyrimidine to produce the corresponding htt r-ctt cyclobutane dimer, and we present H-1 NMR analysis of the photolysis of this and six other mono-, di-, and triazastilbenes in solid and solution states. Density functional (M06-2X) and correlated ab initio (MP2) calculations were used to obtain interaction energies I between two monomers of each azastilbene. These energies mirror the relative polarization of the stilbene moieties and can be quantitatively correlated with the rate of reaction and selective formation of the htt r-ctt dimers. In the solid state, poor correlation is observed between interaction energy and reactivity/selectivity. This lack of correlation is explained through X-ray analysis of the azastilbene monomers and is shown to be in accordance with the principles of Schmidt's topochemical postulate. Conversely, in solution there is a strong positive correlation (R-2 = 0.96) between interaction energies and formation of the htt rat dimer. These results are the first to show this correlation and to demonstrate the utility of calculated interaction energies as a tool for the prediction of stereo- and regioselectivity in solution-state stilbene-type photocycloadditions.