4-pyridylnicotinamide | 64479-79-4

• 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: 4-pyridylnicotinamide
• 英文别名: N-(4-pyridyl)nicotinamide；4-pna；N-(pyridin-4-yl)nicotinamide；N-pyridin-4-ylpyridine-3-carboxamide
• CAS: 64479-79-4
• 化学式: C₁₁H₉N₃O
• mdl: MFCD00454167
• 分子量: 199.212
• InChiKey: HVLLFBPOFNSPRN-UHFFFAOYSA-N

物化性质

• 熔点：
  186-188 °C
• 沸点：
  286.1±15.0 °C(Predicted)
• 密度：
  1.287±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  54.9
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  4-pyridylnicotinamide 、 [Cu(acetonitrile)4]SbF6 以 N,N-二甲基甲酰胺 为溶剂， 反应 4.0h， 以54%的产率得到{[Cu(N-(4-pyridyl)nicotinamide)₂]SbF₆}_n
  参考文献：
  名称：

  Synthesis and characterization of one, two and three-dimensional Cu(I) polymers supported by bipyridylamide ligands

  摘要：

  Reaction of bipyridylamide ligands N-(3-pyridyl)nicotinamide (3-pna), N-(4-pyridyl)nicotinamide (4-pna) and N-(4-pyridyl)isonicotinamide (4-pina) with Cu(I) salts afforded four coordination polymers. X-ray crystallography analysis showed one-, two-and three-dimensional networks. The correlation between the pyridyl nitrogen donor disposition and dimensionality of the structures was discussed. Reflectance UV-Vis and fluorescence spectroscopic methods were used to characterize the MLCT features of these complexes. Thermal stability of the coordination polymers under nitrogen was also investigated. (C) 2018 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2018.07.032
• 作为产物：
  描述：

  4-氨基吡啶 、 烟酰胺盐酸盐 在 吡啶 作用下， 生成 4-pyridylnicotinamide
  参考文献：
  名称：

  Synthesis and characterization of one, two and three-dimensional Cu(I) polymers supported by bipyridylamide ligands

  摘要：

  Reaction of bipyridylamide ligands N-(3-pyridyl)nicotinamide (3-pna), N-(4-pyridyl)nicotinamide (4-pna) and N-(4-pyridyl)isonicotinamide (4-pina) with Cu(I) salts afforded four coordination polymers. X-ray crystallography analysis showed one-, two-and three-dimensional networks. The correlation between the pyridyl nitrogen donor disposition and dimensionality of the structures was discussed. Reflectance UV-Vis and fluorescence spectroscopic methods were used to characterize the MLCT features of these complexes. Thermal stability of the coordination polymers under nitrogen was also investigated. (C) 2018 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2018.07.032

文献信息

• Fragment-Based and Structure-Guided Discovery and Optimization of Rho Kinase Inhibitors
  作者：Rongshi Li、Mathew P. Martin、Yan Liu、Binglin Wang、Ronil A. Patel、Jin-Yi Zhu、Nan Sun、Roberta Pireddu、Nicholas J. Lawrence、Jiannong Li、Eric B. Haura、Shen-Shu Sung、Wayne C. Guida、Ernst Schonbrunn、Said M. Sebti

  DOI：10.1021/jm201289r

  日期：2012.3.8

  assays and fragment-based screening assisted by structure-guided design, we discovered a novel class of Rho-kinase inhibitors. Compound 18 was equipotent for ROCK1 (IC50 = 650 nM) and ROCK2 (IC50 = 670 nM), whereas compound 24 was more selective for ROCK2 (IC50 = 100 nM) over ROCK1 (IC50 = 1690 nM). The crystal structure of the compound 18–ROCK1 complex revealed that 18 is a type 1 inhibitor that binds

  使用高浓度生化分析和基于片段的筛选，并辅以结构引导设计，我们发现了一类新的 Rho 激酶抑制剂。化合物18对 ROCK1 (IC 50 = 650 nM) 和 ROCK2 (IC 50 = 670 nM)具有同等效力，而化合物24对 ROCK2 (IC 50 = 100 nM) 的选择性高于 ROCK1 (IC 50 = 1690 nM)。化合物18 –ROCK1 复合物的晶体结构表明18是一种 1 型抑制剂，可结合 ATP 结合位点的铰链区。化合物18和24 有效抑制完整人乳腺癌细胞中 ROCK 底物 MLC2 的磷酸化。
• [EN] INHIBITORS OF RHO ASSOCIATED PROTEIN KINASES (ROCK) AND METHODS OF USE<br/>[FR] INHIBITEURS DE PROTÉINES KINASES ASSOCIÉES À RHO (ROCK) ET PROCÉDÉS D'UTILISATION
  申请人：H LEE MOFFITT CANCER CT & RES

  公开号：WO2013112722A1

  公开（公告）日：2013-08-01

  Compounds and compositions having activity as inhibitors of Rho-associated proteinkinases (ROCKs), and methods of making and using the subject compounds are disclosed.

  具有抑制Rho相关蛋白激酶（ROCKs）活性的化合物和组合物，以及制备和使用这些化合物的方法被披露。
• Practical preparation of challenging amides from non-nucleophilic amines and esters under flow conditions
  作者：Johannes L. Vrijdag、Francisca Delgado、Nerea Alonso、Wim M. De Borggraeve、Natalia Pérez-Macias、Jesus Alcázar

  DOI：10.1039/c4cc07129h

  日期：——

  Preparation of amides from low nucleophilic heterocyclic amines is achieved in 2 minutes under mild conditions.

  从低亲核杂环胺制备酰胺在温和条件下可以在2分钟内完成。
• Exploring hydrogen-bond capable backbone and ligating topologies: Co(II) coordination polymers derived from mixed ligand systems
  作者：D. Krishna Kumar、Amitava Das、Parthasarathi Dastidar

  DOI：10.1016/j.molstruc.2006.02.033

  日期：2006.8

  β =100.161(2)°, Z =4 and a =10.6653(8) A, b =7.9952(6) A, c =24.7444(17) A, β =102.3790(10)°, Z =4, respectively. 3 crystallizes in monoclinic space group P 2 1 / c with a =11.6556(8) A, b =8.0359(6) A, c =23.6344(17) A, β =103.4040(10)° and Z =4. The metal centres in all the structures are hexacoordinated displaying slightly distorted octahedral geometry. Axial sites of the metal centres in all the

  摘要 三种新型配位聚合物，即[Co(H 2 O) 2 (邻苯二甲酸酯)(μL1)]·2.36H 2 O} n 1 、[Co(H 2 O) 4 (μL2)Co(H 2 O) 2 (邻苯二甲酸酯) 2 ]·H 2 O} n 2 和[Co(H 2 O) 4 (μL3)Co(H 2 O) 2 (邻苯二甲酸酯) 2 ]·1.12H 2 O} n 3 [ L1 = N - (4-吡啶基)异烟酰胺, L2 = N -(3-吡啶基)异烟酰胺, L3 = N -(4-吡啶基)烟酰胺]已合成并通过单晶X射线衍射、元素分析、红外、X射线表征粉末衍射和热重分析。1 和 2 在单斜 P 2 1 / n 空间群中结晶，晶胞尺寸 a =8.2460(8) A, b =13.5199(14) A, c =19.609(2) A, β =100.161(2)°, Z = 4 和 a =10.6653(8) A, b =7
• Unsubstituted and substituted copper malonate coordination polymers with isomeric dipyridylamide ligands: Chain, layer, diamondoid, and self-penetrated topologies
  作者：Brandon S. Stone、Richard J. Staples、Robert L. LaDuca

  DOI：10.1016/j.ica.2016.03.015

  日期：2016.5

  Six dual-ligand divalent copper malonate coordination polymers have been prepared via solvent diffusion methods, and structurally characterized by single-crystal X-ray diffraction. The resulting dimensionality and topology depend crucially on the steric bulk of the malonate ligand and the nitrogen donor disposition within the dipyridylamide coligand. [Cu(mal)(3-pina)(H2O)]·2H2O}n (1, mal = malonate

  通过溶剂扩散法制备了六种双配体二价丙二酸铜配位聚合物，并通过单晶X射线衍射对其结构进行了表征。所产生的尺寸和拓扑结构主要取决于丙二酸酯配体的空间体积和二吡啶基酰胺大分子内氮供体的位置。[Cu（mal）（3-pina）（H2O）]·2 } n（1，mal =丙二酸酯，3-pina = 3-吡啶基异烟酰胺）具有简单的1-D链结构，而异构体4-吡啶基烟酰胺（ 4-pna）配体在[Cu（mal）（4-pna）（ ）]·3 } n（2）中提供了两个互穿的（6,3）网格层结构。在合成过程中使用二甲基丙二酸铜（dmmal）可以合成（4,4）网格层状相[Cu2（dmmal）2（4-pna）2（ ）3]·7 } n（3）和[ Cu2（dmmal）2（3-pina）2]·9.5 } n（4），该图展示了由[Cu4（dmmal）4]四核簇构建的三重互穿的类金刚石网，带有大的充满水