N-methyl-4-dimethyl-3-penten-1-amine | 412283-48-8

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: N-methyl-4-dimethyl-3-penten-1-amine
• 英文别名: N,4-dimethylpent-3-en-1-amine
• CAS: 412283-48-8
• 化学式: C₇H₁₅N
• 分子量: 113.203
• InChiKey: YHNOIHJYAUPQQY-UHFFFAOYSA-N

物化性质

• 沸点：
  138.8±19.0 °C(Predicted)
• 密度：
  0.773±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  8
• 可旋转键数：
  3
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  12
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  N-methyl-4-dimethyl-3-penten-1-amine 在 lithium aluminium tetrahydride 、 三乙胺 作用下， 以 四氢呋喃 、 乙醚 为溶剂， 反应 2.0h， 生成 2-[N-methyl-N-[4-methyl-3-hexenyl]amino]ethanol
  参考文献：
  名称：

  Inhibition of Geranylgeranyl Diphosphate Synthase by Bisphosphonates and Diphosphates:  A Potential Route to New Bone Antiresorption and Antiparasitic Agents

  摘要：

  We report the inhibition of a human recombinant geranylgeranyl diphosphate synthase (GGPPSase) by 23 bisphosphonates and six azaprenyl diphosphates. The IC50 values range from 140 nM to 690,muM. None of the nitrogen-containing bisphosphonates that inhibit farnesyl diphosphate synthase were effective in inhibiting the GGPPSase enzyme. Using three-dimensional quantitative structure-activity relationship/comparative molecular field analysis (CoMFA) methods, we find a good correlation between experimental and predicted activity: R-2 = 0.938, R-cv(2) = 0.900, R-bs(2) = 0.938, and F-test = 86.8. To test the predictive utility of the CoMFA approach, we used three training sets of 25 compounds each to generate models to predict three test sets of three compounds. The rms pIC(50) error for the nine predictions was 0.39. We also investigated the pharmacophore of these GGPPSase inhibitors using the Catalyst method. The results demonstrated that Catalyst predicted the pIC(50) values for the nine test set compounds with an rms error of 0.28 (R-2 between experimental and predicted activity of 0.948).

  DOI：

  10.1021/jm010412y
• 作为产物：
  描述：

  、 1-氯-3-甲基-2-丁烯 在 氢氧化钾 作用下， 以 甲醇 、 水 为溶剂， 以70%的产率得到N-methyl-4-dimethyl-3-penten-1-amine
  参考文献：
  名称：

  Inhibition of Geranylgeranyl Diphosphate Synthase by Bisphosphonates and Diphosphates:  A Potential Route to New Bone Antiresorption and Antiparasitic Agents

  摘要：

  We report the inhibition of a human recombinant geranylgeranyl diphosphate synthase (GGPPSase) by 23 bisphosphonates and six azaprenyl diphosphates. The IC50 values range from 140 nM to 690,muM. None of the nitrogen-containing bisphosphonates that inhibit farnesyl diphosphate synthase were effective in inhibiting the GGPPSase enzyme. Using three-dimensional quantitative structure-activity relationship/comparative molecular field analysis (CoMFA) methods, we find a good correlation between experimental and predicted activity: R-2 = 0.938, R-cv(2) = 0.900, R-bs(2) = 0.938, and F-test = 86.8. To test the predictive utility of the CoMFA approach, we used three training sets of 25 compounds each to generate models to predict three test sets of three compounds. The rms pIC(50) error for the nine predictions was 0.39. We also investigated the pharmacophore of these GGPPSase inhibitors using the Catalyst method. The results demonstrated that Catalyst predicted the pIC(50) values for the nine test set compounds with an rms error of 0.28 (R-2 between experimental and predicted activity of 0.948).

  DOI：

  10.1021/jm010412y

文献信息

• [EN] PROCESSES FOR THE PREPARATION OF ORTHO-ALLYLATED HYDROXY ARYL COMPOUNDS<br/>[FR] PROCÉDÉS DE PRÉPARATION DE COMPOSÉS HYDROXY-ARYLE ORTHO-ALLYLÉS
  申请人：UNIV MCMASTER

  公开号：WO2021237371A1

  公开（公告）日：2021-12-02

  The present application describes process for preparing an ortho-allylated hydroxy aryl compounds such as compounds of Formula (I) by reacting an allylic alcohol with a hydroxy aryl compound in the presence of aluminum compound selected from alumina and aluminum alkoxides and in a non-protic solvent wherein at least one carbon atom ortho to the hydroxy group in the hydroxy aryl compound is unsubstituted. The present application also includes compounds of Formula (I).

  本申请描述了一种制备邻烯丙基羟基芳基化合物的方法，例如通过在非质子溶剂中，在氧化铝和铝烷氧化物中选择的铝化合物存在下，将烯丙醇与羟基芳基化合物反应，其中羟基芳基化合物中至少有一个碳原子位于羟基的邻位且未被取代。本申请还包括化合物的化学式（I）。
• NORTRIPTYLINE COMPOUNDS FOR PROMOTING BONE GROWTH
  申请人：Ellies Debra

  公开号：US20100143441A1

  公开（公告）日：2010-06-10

  The present invention provides a method of promoting bone growth in a subject in need thereof, by administering to the subject a therapeutically effective amount of a compound of Formula I. The present invention also provides methods for the treatment of renal disease and cancer.
• Inhibition of Geranylgeranyl Diphosphate Synthase by Bisphosphonates and Diphosphates:  A Potential Route to New Bone Antiresorption and Antiparasitic Agents
  作者：Christina M. Szabo、Yoshihiro Matsumura、Sayaka Fukura、Michael B. Martin、John M. Sanders、Suraj Sengupta、John A. Cieslak、Timothy C. Loftus、Christopher R. Lea、Hyung-Jae Lee、Ali Koohang、Robert M. Coates、Hiroshi Sagami、Eric Oldfield

  DOI：10.1021/jm010412y

  日期：2002.5.1

  We report the inhibition of a human recombinant geranylgeranyl diphosphate synthase (GGPPSase) by 23 bisphosphonates and six azaprenyl diphosphates. The IC50 values range from 140 nM to 690,muM. None of the nitrogen-containing bisphosphonates that inhibit farnesyl diphosphate synthase were effective in inhibiting the GGPPSase enzyme. Using three-dimensional quantitative structure-activity relationship/comparative molecular field analysis (CoMFA) methods, we find a good correlation between experimental and predicted activity: R-2 = 0.938, R-cv(2) = 0.900, R-bs(2) = 0.938, and F-test = 86.8. To test the predictive utility of the CoMFA approach, we used three training sets of 25 compounds each to generate models to predict three test sets of three compounds. The rms pIC(50) error for the nine predictions was 0.39. We also investigated the pharmacophore of these GGPPSase inhibitors using the Catalyst method. The results demonstrated that Catalyst predicted the pIC(50) values for the nine test set compounds with an rms error of 0.28 (R-2 between experimental and predicted activity of 0.948).