1-[3-(3-Cyano-4,6-dimethyl-2-oxopyridin-1-yl)propyl]-4,6-dimethyl-2-oxopyridine-3-carbonitrile | 1094460-34-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 1-[3-(3-Cyano-4,6-dimethyl-2-oxopyridin-1-yl)propyl]-4,6-dimethyl-2-oxopyridine-3-carbonitrile
• CAS: 1094460-34-0
• 化学式: C₁₉H₂₀N₄O₂
• 分子量: 336.393
• InChiKey: SGWBJDRZXTWVIM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  25
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.37
• 拓扑面积：
  88.2
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  3-氰基-4,6-二甲基-2-羟基吡啶 、 1,3-二溴丙烷 在 sodium hydroxide 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 12.25h， 以17%的产率得到2-[3-(3-Cyano-4,6-dimethylpyridin-2-yl)oxypropoxy]-4,6-dimethylpyridine-3-carbonitrile
  参考文献：
  名称：

  Importance of weak interactions in developing 1,3-bis(4,6-dimethyl-1H-nicotinonitrile-1-yl)1,3-dioxy propane polymorphs

  摘要：

  The structure of 1,3-bis(4,6-dimethyl-1H-nicotinonitrile-1-yl)1,3-dioxy propane polymorphs has been characterized by X-ray diffraction, FT-IR, H-1 and C-13 NMR spectroscopies. The influence of intra and intermolecular weak interactions is thoroughly studied in solid state using single crystal X-ray diffraction and FT-IR. These polymorphs belong to monoclinic space group 'P2(1/n)' and 'P2(1/c)'. These polymorphs have C-H center dot center dot center dot n (lone pair), hydrogen bonds. C-N center dot center dot center dot pi, C-H center dot center dot center dot pi and pi center dot center dot center dot pi intermolecular non-covalent interactions. These polymorphs are the result of weak interactions and solvent used in crystallization. The FT-IR spectra have been recorded in the solid phase and NMR has been recorded in solvent. The optimized geometry has been calculated by B3LYP methods using different basis sets. The FT-IR and NMR spectra of 1st polymorphs has been calculated at B3LYP/6-31G (d) level. The scaled theoretical wave number showed good agreement with the experimental values. These two polymorphs as well as other stereomers are studied by DFT calculations. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2011.04.053

文献信息

• Importance of weak interactions in developing 1,3-bis(4,6-dimethyl-1H-nicotinonitrile-1-yl)1,3-dioxy propane polymorphs
  作者：Ashish Kumar Tewari、Ved Prakash Singh、Rashmi Dubey、Carmen Puerta、Pedro Valerga、Rajnikant Verma

  DOI：10.1016/j.saa.2011.04.053

  日期：2011.9

  The structure of 1,3-bis(4,6-dimethyl-1H-nicotinonitrile-1-yl)1,3-dioxy propane polymorphs has been characterized by X-ray diffraction, FT-IR, H-1 and C-13 NMR spectroscopies. The influence of intra and intermolecular weak interactions is thoroughly studied in solid state using single crystal X-ray diffraction and FT-IR. These polymorphs belong to monoclinic space group 'P2(1/n)' and 'P2(1/c)'. These polymorphs have C-H center dot center dot center dot n (lone pair), hydrogen bonds. C-N center dot center dot center dot pi, C-H center dot center dot center dot pi and pi center dot center dot center dot pi intermolecular non-covalent interactions. These polymorphs are the result of weak interactions and solvent used in crystallization. The FT-IR spectra have been recorded in the solid phase and NMR has been recorded in solvent. The optimized geometry has been calculated by B3LYP methods using different basis sets. The FT-IR and NMR spectra of 1st polymorphs has been calculated at B3LYP/6-31G (d) level. The scaled theoretical wave number showed good agreement with the experimental values. These two polymorphs as well as other stereomers are studied by DFT calculations. (C) 2011 Elsevier B.V. All rights reserved.