4-Amino-pyrimidine-2-carbothioic acid amide | 245321-47-5

• 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: 4-Amino-pyrimidine-2-carbothioic acid amide
• 英文别名: 4-Aminopyrimidine-2-carbothioamide
• CAS: 245321-47-5
• 化学式: C₅H₆N₄S
• 分子量: 154.195
• InChiKey: WORRABKVPWOBEK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.3
• 重原子数：
  10
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  110
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4-Amino-pyrimidine-2-carbothioic acid amide 在 碘代三甲硅烷 、 碳酸氢钠 、 溶剂黄146 作用下， 以 二氯甲烷 为溶剂， 反应 20.5h， 生成 [4-[2-(4-Aminopyrimidin-2-yl)-5-methyl-1,3-thiazol-4-yl]phenyl] dihydrogen phosphate
  参考文献：
  名称：

  Structure-based design of a non-peptidic antagonist of the SH2 domain of GRB2

  摘要：

  The structure-based design and synthesis of a completely non-peptidic, micromolar antagonist of the SH2 domain of Grb2 is presented. The compound mimics the two main pharmacophores of the natural ligand, the phenylphosphate of the phosphotyrosine residue and the beta-carboxamide of the X+2 asparagine, which are linked by a rigid aromatic spacer. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(99)00299-1
• 作为产物：
  描述：

  4-氨基-2-嘧啶甲腈 在 吡啶 、 硫化氢 、 三乙胺 作用下， 反应 6.0h， 以94%的产率得到4-Amino-pyrimidine-2-carbothioic acid amide
  参考文献：
  名称：

  Structure-based design of a non-peptidic antagonist of the SH2 domain of GRB2

  摘要：

  The structure-based design and synthesis of a completely non-peptidic, micromolar antagonist of the SH2 domain of Grb2 is presented. The compound mimics the two main pharmacophores of the natural ligand, the phenylphosphate of the phosphotyrosine residue and the beta-carboxamide of the X+2 asparagine, which are linked by a rigid aromatic spacer. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(99)00299-1

文献信息

• Structure-based design of a non-peptidic antagonist of the SH2 domain of GRB2
  作者：Giorgio Caravatti、Joseph Rahuel、Brigitte Gay、Pascal Furet

  DOI：10.1016/s0960-894x(99)00299-1

  日期：1999.7

  The structure-based design and synthesis of a completely non-peptidic, micromolar antagonist of the SH2 domain of Grb2 is presented. The compound mimics the two main pharmacophores of the natural ligand, the phenylphosphate of the phosphotyrosine residue and the beta-carboxamide of the X+2 asparagine, which are linked by a rigid aromatic spacer. (C) 1999 Elsevier Science Ltd. All rights reserved.