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外消旋 N-甲基-4-[2-(甲基硫烷基)-嘧啶-4-基]-1-(四氢呋喃-3-基)-1H-吡唑-5-胺

Racemic N-methyl-4-[2-(methyl-sulfan-yl)-pyrimidin-4-yl]-1-(tetra-hydro-furan-3-yl)-1H-pyrazol-5-amine.

作者信息

Liu Zhengyu, Liu Kevin K-C, Rheingold Arnold L, Dipasquale Antonio, Yanovsky Alex

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2009 Apr 22;65(Pt 5):o1089. doi: 10.1107/S1600536809014317.

DOI:10.1107/S1600536809014317
PMID:21583904
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC2977768/
Abstract

The title compound, C(13)H(17)N(5)OS, was obtained by cyclo-addition of 2-[2-(methyl-sulfan-yl)pyrimidin-4-yl]-3-oxo-propane-nitrile with (tetra-hydro-furan-3-yl)hydrazine dihydro-chloride and subsequent N-methyl-ation of 4-[2-(methyl-sulfan-yl)-pyrimidin-4-yl]-1-(tetra-hydro-furan-2-yl)-1H-pyrazol-5-amine with methyl iodide. The two mol-ecules in the asymmetric unit have opposite absolute configurations and are related by a noncrystallographic inversion center. Both feature intra-mol-ecular N-H⋯N hydrogen bonds. The geometry of the mol-ecules is similar to that observed in the structure of a single enanti-omer of the title compound.

摘要

标题化合物C(13)H(17)N(5)OS是通过2-[2-(甲基硫烷基)嘧啶-4-基]-3-氧代丙腈与(四氢呋喃-3-基)肼二盐酸盐进行环加成反应，随后用碘甲烷对4-[2-(甲基硫烷基)嘧啶-4-基]-1-(四氢呋喃-2-基)-1H-吡唑-5-胺进行N-甲基化反应得到的。不对称单元中的两个分子具有相反的绝对构型，并且通过一个非晶体学反演中心相关联。两者均具有分子内N-H⋯N氢键。这些分子的几何结构与在标题化合物的单一对映体结构中观察到的相似。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/44ec/2977768/e8f8d2551973/e-65-o1089-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/44ec/2977768/e8f8d2551973/e-65-o1089-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/44ec/2977768/e8f8d2551973/e-65-o1089-fig1.jpg

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