ethyl 5-amino-3-(4,6-dimethylpyrimidin-2-ylamino)-1-methyl-1H-pyrazole-4-carboxylate

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: ethyl 5-amino-3-(4,6-dimethylpyrimidin-2-ylamino)-1-methyl-1H-pyrazole-4-carboxylate
• 英文别名: Ethyl 5-amino-3-(4,6-dimethylpyrimidin-2-ylamino)-1-methyl-1H-pyrazole-4-carboxylate；ethyl 5-amino-3-[(4,6-dimethylpyrimidin-2-yl)amino]-1-methylpyrazole-4-carboxylate
• 化学式: C₁₃H₁₈N₆O₂
• 分子量: 290.325
• InChiKey: CSLNCNKSKKAPNJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  21
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  108
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  ethyl 5-amino-3-(4,6-dimethylpyrimidin-2-ylamino)-1H-pyrazole-4-carboxylate 、 碘甲烷 在 potassium carbonate 作用下， 以 丙酮 为溶剂， 生成 ethyl 5-amino-3-(4,6-dimethylpyrimidin-2-ylamino)-1-methyl-1H-pyrazole-4-carboxylate
  参考文献：
  名称：

  Ethyl 5-amino-3-(4,6-dimethylpyrimidin-2-ylamino)-1-methyl-1H-pyrazole-4-carboxylate and ethyl 5-amino-3-(4,6-dimethylpyrimidin-2-ylamino)-1-(2-nitrophenylsulfonyl)-1H-pyrazole-4-carboxylate

  摘要：

  The molecular structures of ethyl 5-amino-3-(4,6-dimethylpyrimidin-2-ylamino)-1-methyl-1H-pyrazole-4-carboxylate, C13H18N6O2, (I), and ethyl 5-amino-3-(4,6-dimethylpyrimidin-2-ylamino)-1-(2-nitrophenylsulfonyl)-1H-pyrazole-4-carboxylate, C18H19N7O6S, (II), have been determined. There are two intramolecular N-H center dot center dot center dot O bonds and one intermolecular N-H center dot center dot center dot O hydrogen bond in (I). The rings formed by the NH center dot center dot center dot O hydrogen bonds are almost planar. In (II), three intramolecular N-H center dot center dot center dot O hydrogen bonds exist.

  DOI：

  10.1107/s0108270105007821

文献信息

• Ethyl 5-amino-3-(4,6-dimethylpyrimidin-2-ylamino)-1-methyl-1<i>H</i>-pyrazole-4-carboxylate and ethyl 5-amino-3-(4,6-dimethylpyrimidin-2-ylamino)-1-(2-nitrophenylsulfonyl)-1<i>H</i>-pyrazole-4-carboxylate
  作者：Chao Wu、You-Quan Zhu、Hua-Bin Li、Jian-Rong Li、Xue-Ling Ren、Bin Li、Hua-Zheng Yang

  DOI：10.1107/s0108270105007821

  日期：2005.5.15

  The molecular structures of ethyl 5-amino-3-(4,6-dimethylpyrimidin-2-ylamino)-1-methyl-1H-pyrazole-4-carboxylate, C13H18N6O2, (I), and ethyl 5-amino-3-(4,6-dimethylpyrimidin-2-ylamino)-1-(2-nitrophenylsulfonyl)-1H-pyrazole-4-carboxylate, C18H19N7O6S, (II), have been determined. There are two intramolecular N-H center dot center dot center dot O bonds and one intermolecular N-H center dot center dot center dot O hydrogen bond in (I). The rings formed by the NH center dot center dot center dot O hydrogen bonds are almost planar. In (II), three intramolecular N-H center dot center dot center dot O hydrogen bonds exist.