2-amino-6-butylpyrimidin-4(1H)-one | 133062-06-3

• 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: 2-amino-6-butylpyrimidin-4(1H)-one
• 英文别名: 2-amino-6-butyl-4(1H)-pyrimidinone；2-Amino-6-butyl-4(3H)-pyrimidinone；2-amino-4-butyl-1H-pyrimidin-6-one
• CAS: 133062-06-3
• 化学式: C₈H₁₃N₃O
• 分子量: 167.211
• InChiKey: CQEHEGMGWOESQU-UHFFFAOYSA-N

物化性质

• 沸点：
  292.7±23.0 °C(Predicted)
• 密度：
  1.23±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.4
• 重原子数：
  12
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  67.5
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2-amino-6-butylpyrimidin-4(1H)-one 在 三乙胺 作用下， 以 四氢呋喃 、 氘代氯仿 、 N,N-二甲基甲酰胺 为溶剂， 反应 49.08h， 生成
  参考文献：
  名称：

  Self-Assembled Squares and Triangles by Simultaneous Hydrogen Bonding and Metal Coordination

  摘要：

  Through the combination of hydrogen bonding and metal-templated self-assembly, molecular squares and molecular triangles are observed in chloroform solution upon the complexation of hydrogen-bonded dimers of para-pyridyl-substituted 2-ureido-4-[1H]-pyrlmidinone (UPy) and an appropriate cis-substituted palladium complex. Molecular modeling studies and NMR analysis confirmed the presence of two distinct structures In solution: the tubular structure of the molecular square and propeller-bowl structure of the molecular triangle.

  DOI：

  10.1021/ol400326r
• 作为产物：
  描述：

  2-己酮 在 sodium hydride 作用下， 以 四氢呋喃 、 乙醇 、 mineral oil 为溶剂， 反应 0.5h， 生成 2-amino-6-butylpyrimidin-4(1H)-one
  参考文献：
  名称：

  Self-Assembled Squares and Triangles by Simultaneous Hydrogen Bonding and Metal Coordination

  摘要：

  Through the combination of hydrogen bonding and metal-templated self-assembly, molecular squares and molecular triangles are observed in chloroform solution upon the complexation of hydrogen-bonded dimers of para-pyridyl-substituted 2-ureido-4-[1H]-pyrlmidinone (UPy) and an appropriate cis-substituted palladium complex. Molecular modeling studies and NMR analysis confirmed the presence of two distinct structures In solution: the tubular structure of the molecular square and propeller-bowl structure of the molecular triangle.

  DOI：

  10.1021/ol400326r

文献信息

• [EN] CHEMICAL COMPOUNDS<br/>[FR] COMPOSÉS CHIMIQUES
  申请人：GLAXOSMITHKLINE LLC

  公开号：WO2010120854A1

  公开（公告）日：2010-10-21

  The invention is directed to to substituted indazole derivatives. Specifically, the invention is directed to compounds according to Formula I: wherein R1 - R6 and X are defined herein. The compounds of the invention are inhibitors of PDK1 and can be useful in the treatment of disorders characterized by constitutively activated ACG kinases such as cancer and more specifically leukemia and cancers of the breast, colon, and lung. Accordingly, the invention is further directed to pharmaceutical compositions comprising a compound of the invention. The invention is still further directed to methods of inhibiting PDK1 activity and treatment of disorders associated therewith using a compound of the invention or a pharmaceutical composition comprising a compound of the invention.

  本发明涉及取代吲唑衍生物。具体而言，本发明涉及根据公式I的化合物：其中R1-R6和X在此定义。本发明的化合物是PDK1的抑制剂，可用于治疗由组成性激活的ACG激酶（如癌症，特别是白血病、乳腺癌、结肠癌和肺癌）引起的疾病。因此，本发明进一步涉及包含本发明化合物的药物组合物。本发明还进一步涉及使用本发明化合物或包含本发明化合物的药物组合物来抑制PDK1活性和治疗相关疾病的方法。
• Regioselective synthesis of 6-substituted-2-amino-5-bromo-4(3H)-pyrimidinones and evaluation of their antiviral activity
  作者：Kamaljit Singh、Kawaljit Singh、Jan Balzarini

  DOI：10.1016/j.ejmech.2013.06.036

  日期：2013.9

  A series of 2-amino-5-bromo-4(3H)-pyrimidinone derivatives bearing different substituents at the C-6 position were synthesized using a highly regioselective lithiation–substitution protocol, and the effect of structural variation at the C-6 position on their antiviral activity in cell culture was evaluated. Although some of the derivatives were found to be active against various virus strains, they

  使用高度区域选择性的锂化-取代方案合成了一系列在 C-6 位置带有不同取代基的 2-amino-5-bromo-4(3 H )-嘧啶酮衍生物，以及 C-6 结构变化的影响评估了它们在细胞培养中的抗病毒活性的位置。尽管发现一些衍生物对各种病毒株具有活性，但它们仅在接近其毒性阈值时才有效。
• The Convenient Synthesis of Hydrogen-Bonded Ureidopyrimidinones
  作者：Henk M. Keizer、Rint P. Sijbesma、E. W. Meijer

  DOI：10.1002/ejoc.200300752

  日期：2004.6

  Blocked isocytosine isocyanates are conveniently obtained by the reaction of 1,1′-carbonyldiimidazole (CDI) with isocytosines. The resulting precursors for quadruple hydrogen-bonded structures can be isolated and stored for further use. Reaction with either aliphatic or aromatic amines gives the corresponding mono-, bi-, or trifunctional ureidopyrimidinone derivatives in good to excellent isolated

  封闭的异胞嘧啶异氰酸酯可通过 1,1'-羰基二咪唑 (CDI) 与异胞嘧啶反应方便地获得。产生的四重氢键结构的前体可以被分离和储存以供进一步使用。与脂肪族或芳香族胺反应得到相应的单-、双-或三官能脲基嘧啶酮衍生物，分离产率良好至极好。(© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2004)
• Supramolecular organic network assembled from quadruple hydrogen-bonding motifs
  作者：Xue Huang、Yan-Chao Zhao、Bao-Hang Han

  DOI：10.1039/c6cc02206e

  日期：——

  A rigid triptycene derivative with three 2-ureido-4[1H]-pyrimidinone (UPy) terminals was employed to construct a supramolecular hydrogen-bonded organic polymer (HOP-1).

  使用一种带有三个2-尿素基-4[1H]-嘧啶酮（UPy）末端的刚性三环衍生物构建了一种超分子氢键有机聚合物（HOP-1）。
• Self-healing optical fibers and the compositions used to create the same
  申请人：Covestro (Netherlands) B.V.

  公开号：US11358899B2

  公开（公告）日：2022-06-14

  Disclosed herein are compositions for coating an optical fiber containing an optional reactive monomer and/or oligomer, a self-healing component with self-healing moieties, an initiator component, and optionally an additive component. The self-healing component preferably includes polymerizable moieties. Such compositions contain greater than 30% by weight of the self-healing component, and/or greater than 0.015 equivalents of self-healing moieties per 100 g of the composition. Also disclosed herein are coated optical fibers having a glass fiber, at least one coating layer and an optional ink layer, which are configured to possess self-healing properties and/or stress relaxation behavior. Further disclosed are methods for coating self-healing optical fibers, and optical fiber cables comprising a one or more self-healing coated optical fibers.

  本文公开了用于涂覆光纤的组合物，该组合物含有任选的反应性单体和/或低聚物、含有自愈合分子的自愈合成分、引发剂成分以及任选的添加剂成分。自愈合成分最好包括可聚合分子。此类组合物中自愈合成分的含量大于 30% （按重量计），和/或每 100 克组合物中自愈合分子的含量大于 0.015 个当量。本文还公开了具有玻璃纤维、至少一个涂层和一个可选油墨层的涂层光纤，其配置具有自愈合特性和/或应力松弛行为。进一步公开的是涂覆自愈合光纤的方法，以及包含一根或多根自愈合涂覆光纤的光缆。