N-[(pyridin-4-yl)methyl]nicotinamide | 25297-39-6

• 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: N-[(pyridin-4-yl)methyl]nicotinamide
• 英文别名: N-(pyridin-4-ylmethyl)nicotinamide；4-pyridylmethylnicotinamide；4-pmna；N-pyridin-4-ylmethyl-nicotinamide；N-(4-Pyridylmethyl)-nicotinsaeure-amid；N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
• CAS: 25297-39-6
• 化学式: C₁₂H₁₁N₃O
• mdl: MFCD02859259
• 分子量: 213.239
• InChiKey: NVNRGLVLBBMHNC-UHFFFAOYSA-N

物化性质

• 沸点：
  498.3±30.0 °C(Predicted)
• 密度：
  1.205±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.4
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.083
• 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：

  cobalt(II) chloride hexahydrate 、 N-[(pyridin-4-yl)methyl]nicotinamide 以 甲醇 、 乙醇 、 氯仿 为溶剂， 以86%的产率得到[CoCl2(N-(pyridin-4-ylmethyl)nicotinamide)2]
  参考文献：
  名称：

  Hydrogen-Bonded Porous Coordination Polymers:  Structural Transformation, Sorption Properties, and Particle Size from Kinetic Studies

  摘要：

  Three new coordination polymers, [CoCl2(4-pmna)(2)](n) (1), {[Co(NCS)(2)(4-pmna)(2)](.)2Me(2)CO}(n) (2 superset of 2Me(2)CO), and {[Co(4-pmna)(2)(H2O)(2)](NO3)(2)(.)2CH(3)OH}(n) (3 superset of 2H(2)O(.)2MeOH) (4-pmna) N-(pyridin-4-ylmethyl) nicotinamide), have been synthesized and characterized using single-crystal X-ray diffraction. The cobalt(II) atoms are bridged by 4-pmna ligands in all three compounds to form double-stranded one-dimensional "repeated rhomboid-type" chains with rectangular-shaped cavities. In 1, each chain slips and obstructs the neighboring cavities so that there are no guest-incorporated pores. Both 2 superset of 2Me2CO and 3 superset of 2H(2)O(.)2MeOH do not have such a staggered arrangement and have pores that can be filled with a guest molecule. Compound 3 superset of 2H(2)O(.)2MeOH traps guest molecules with multiple hydrogen bonds and shows a reversible structural rearrangement during adsorption and desorption. The new crystalline compound, 3, is stabilized by forming hydrogen bonds with the amide moieties of the 4-pmna ligands and was characterized using infrared spectroscopy. The clathration enthalpy of the reaction 3 + 2H(2)O(l) + 2MeOH(l) reversible arrow 3 superset of 2H(2)O(.)2MeOH (approximate to 35 kJ/mol) was estimated from differential scanning calorimetry data by considering the vaporization enthalpies of H2O and MeOH. The desorption process of 3 superset of 2H(2)O(.)2MeOH -> 3 follows a single zero-order reaction mechanism under isothermal conditions. The activation energy of ca. 100 kJ/mol was obtained by plotting the logarithm of the reaction time for the same reacted fraction versus the reciprocal of the temperature. Moreover, the distribution of the one-dimensional channels in 3 superset of 2H(2)O(.)2MeOH was estimated using the observation that the reaction rate is directly proportional to the total sectional area.

  DOI：

  10.1021/ja064152r
• 作为产物：
  描述：

  4-甲氨基吡啶 、 氯化烟碱盐酸盐 在 吡啶 作用下， 生成 N-[(pyridin-4-yl)methyl]nicotinamide
  参考文献：
  名称：

  取决于二吡啶基酰胺配体的具有多种拓扑结构的发光的1,3-金刚烷二羧酸镉镉配位聚合物

  摘要：

  摘要硝酸镉，1，3-金刚烷二羧酸（adcH2）和能与氢键结合的二吡啶酰胺配体发生水热反应，得到了五种晶体配位聚合物，其尺寸取决于二吡啶酰胺的长度和氮供体的位置。通过单晶X射线衍射在结构上表征了五个新相。[Cd（adc）（4-pmina）] n（1，4-pmina = 4-吡啶基甲基异烟酰胺）显示具有（4,4）网格拓扑，其中[Cd（adc）] n链由二足二吡啶基酰胺配体支撑。{[Cd（adc）（4-pmna）（H2O）]·4H2O} n（2，4-pmna = 4-吡啶基甲基烟酰胺）显示相似的分层拓扑，但八聚体水分子簇位于层间区域。{[Cd（adc）（3-pna）（H2O）]·6H2O} n（3，3-pna = 3-吡啶基烟酰胺）由于二吡啶基酰胺配体的顺式构象和较短的系链长度而具有1-D带状亚基。化合物3带有诱人的由4元和5元环组成的“无限”水分子带。{[Cd2（adc）2（3-pina）2]·H2O}

  DOI：

  10.1016/j.ica.2017.02.015

文献信息

• [EN] 6, 7-DIHYDRO-5H-PYRROLO [3, 4-B] PYRIDIN-5-ONEALLOSTERIC MODULATORS OF THE M4 MUSCARINIC ACETYLCHOLINE RECEPTOR<br/>[FR] MODULATEURS ALLOSTÉRIQUES 6,7-DIHYDRO -5H-PYRROLO[3,4-B]PYRIDIN-5-ONE DU RÉCEPTEUR DE L'ACÉTYLCHOLINE MUSCARINIQUE M4
  申请人：MERCK SHARP & DOHME

  公开号：WO2017107087A1

  公开（公告）日：2017-06-29

  The present invention is directed to 6, 7-dihydro-5H-pyrrolo [3, 4-b] pyridine-5-one compounds which are allosteric modulators of the M4 muscarinic acetylcholine receptor. The present invention is also directed to uses of the compounds described herein in the potential treatment or prevention of neurological and psychiatric disorders and diseases in which M4 muscarinic acetylcholine receptors are involved. The present invention is also directed to compositions comprising these compounds. The present invention is also directed to uses of these compositions in the potential prevention or treatment of such diseases in which M4 muscarinic acetylcholine receptors are involved.
• [EN] HETEROARYL PIPERIDINE ETHER ALLOSTERIC MODULATORS OF THE M4 MUSCARINIC ACETYLCHOLINE RECEPTOR<br/>[FR] MODULATEURS ALLOSTÉRIQUES D'ÉTHER HÉTÉROARYLPIPÉRIDINE DU RÉCEPTEUR MUSCARINIQUE DE L'ACÉTYLCHOLINE M4
  申请人：MERCK SHARP & DOHME

  公开号：WO2018112843A1

  公开（公告）日：2018-06-28

  The present invention is directed to heteroarylpiperidine ether compounds which are allosteric modulators of the M4 muscarinic acetylcholine receptor. The present invention is also directed to uses of the compounds described herein in the potential treatment or prevention of neurological and psychiatric disorders and diseases in which M4 muscarinic acetylcholine receptors are involved. The present invention is also directed to compositions comprising these compounds. The present invention is also directed to uses of these compositions in the potential prevention or treatment of such diseases in which M4 muscarinic acetylcholine receptors are involved.