5-butyl-1H-pyrimidine-2-thione | 52767-86-9

• 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: 5-butyl-1H-pyrimidine-2-thione
• CAS: 52767-86-9
• 化学式: C₈H₁₂N₂S
• 分子量: 168.263
• InChiKey: TZGHADJZPGPGBG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  11
• 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：
  56.5
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  5-butyl-1H-pyrimidine-2-thione 、 3-(2-溴乙酰基)苯磺酰胺 在 sodium acetate 作用下， 以 四氢呋喃 为溶剂， 反应 24.0h， 以91%的产率得到3-{[(5-butylpyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide
  参考文献：
  名称：

  Benzenesulfonamides with pyrimidine moiety as inhibitors of human carbonic anhydrases I, II, VI, VII, XII, and XIII

  摘要：

  Two groups of benzenesulfonamide derivatives, bearing pyrimidine moieties, were designed and synthesized as inhibitors of carbonic anhydrases (CA). Their binding affinities to six recombinant human CA isoforms I, II, VI, VII, XII, and XIII were determined by the thermal shift assay (TSA). The binding of several inhibitors was measured by isothermal titration calorimetry (ITC). Direct demonstration of compound inhibition was achieved by determining the inhibition constant by stopped-flow CO2 hydration assay. The most potent compounds demonstrated selectivity towards isoform I and affinities of 0.5 nM. The crystal structures of selected compounds in complex with CA II, XII, and XIII were determined to atomic resolution. Compounds described here were compared with previously published pyrimidinebenzene-sulfonamides.(1) Systematic structure-activity analysis of 40 compound interactions with six isoforms yields clues for the design of compounds with greater affinities and selectivities towards target CA isoforms. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2013.09.029
• 作为产物：
  描述：

  (2E)-2-(ethoxymethylidene)hexanal 以90%的产率得到
  参考文献：
  名称：

  KRUSE R.; BREITMAIER E., CHEM. ZTG. , 1977, 101, NO 6, 305-307

  摘要：

  DOI：

文献信息

• Polyether copolymer and polymer solid electrolyte
  申请人：DAISO CO., LTD.

  公开号：EP0838487A2

  公开（公告）日：1998-04-29

  A polyether copolymer prepared from 5 to 95% by mol of a monomer of the formula (I), 95 to 5% by mol of a monomer of the formula (II) and 0 to 15% by mol of a monomer of the formula (III) or (IV) as a crosslinking component; the copolymer having a weight-average molecular weight within the range from 103 to 107: The copolymer of the present application provides a polymer solid electrolyte having such a feature that it is superior in ionic conductivity and also superior in processability, moldability, mechanical strength and flexibility to a conventional solid electrolyte.

  一种聚醚共聚物，由 5-95%（摩尔）的式(I)单体、95-5%（摩尔）的式(II)单体和 0-15%（摩尔）的式(III)或(IV)单体作为交联组分制备而成；该共聚物的重量平均分子量在 103-107 之间： 本申请的共聚物提供了一种聚合物固体电解质，与传统的固体电解质相比，该聚合物固体电解质具有更优异的离子导电性，同时在加工性、成型性、机械强度和柔韧性方面也更胜一筹。
• SOLID POLYELECTROLYTE
  申请人：DAISO CO., LTD.

  公开号：EP0856538A1

  公开（公告）日：1998-08-05

  A polymer solid electrolyte obtained by blending (1) a polyether copolymer having a main chain derived form ethylene oxide and an oligooxyethylene side chain, (2) an electrolyte salt compound, and (3) a plasticizer of an aprotic organic solvent or a derivative or metal salt of a polyalkylene glycol having a number-average molecular weight of 200 to 5,000 or a metal salt of the derivative is superior in ionic conductivity and also superior in processability, moldability and mechanical strength to a conventional solid electrolyte. A secondary battery is constructed by using the polymer solid electrolyte in combination with a lithium metal negative electrode and a lithium cobaltate positive electrode.

  一种聚合物固体电解质由以下物质混合而成：(1) 具有环氧乙烷主链和低聚氧乙烯侧链的聚醚共聚物；(2) 电解质盐化合物；(3) 非烷基有机溶剂的增塑剂或具有 200 至 5,000 数均分子量的聚亚烷基二醇的衍生物或金属盐或该衍生物的金属盐，其离子导电性优于传统固体电解质，而且在加工性、成型性和机械强度方面也优于传统固体电解质。聚合物固体电解质与锂金属负极和钴酸锂正极相结合，可制成二次电池。
• Polymer solid electrolyte
  申请人：——

  公开号：US20020012849A1

  公开（公告）日：2002-01-31

  A polymer solid electrolyte obtained by blending (1) a polyether copolymer having a main chain derived form ethylene oxide and an oligooxyethylene side chain, (2) an electrolyte salt compound, and (3) a plasticizer of an aprotic organic solvent or a derivative or metal salt of a polyalkylene glycol having a number-average molecular weight of 200 to 5,000 or a metal salt of the derivative is superior in ionic conductivity and also superior in processability, moldability and mechanical strength to a conventional solid electrolyte. A secondary battery is constructed by using the polymer solid electrolyte in combination with a lithium metal negative electrode and a lithium cobaltate positive electrode.

  一种聚合物固体电解质由以下物质混合而成：(1) 具有环氧乙烷主链和低聚氧乙烯侧链的聚醚共聚物；(2) 电解质盐化合物；(3) 非烷基有机溶剂的增塑剂或具有 200 至 5,000 数均分子量的聚亚烷基二醇的衍生物或金属盐或该衍生物的金属盐，其离子导电性优于传统固体电解质，而且在加工性、成型性和机械强度方面也优于传统固体电解质。聚合物固体电解质与锂金属负极和钴酸锂正极相结合，可制成二次电池。
• Determinants of Body Composition in Postmenopausal Women
  作者：J. M. Hagberg、J. M. Zmuda、S. D. McCole、K. S. Rodgers、K. R. Wilund、G. E. Moore

  DOI：10.1093/gerona/55.10.m607

  日期：2000.10.1

  Background. Little is known about the effects of different levels of long-term physical activity on total body and regional fat and whether hormone replacement therapy interacts with physical activity level to affect body composition in postmenopausal women.Methods. We determined the associations between different levels of habitual physical activity, hormone replacement therapy (HRT), and total and regional body composition in postmenopausal women. Twenty sedentary, 20 active nonathletic, and 23 endurance-trained women (approximately half on HRT) had total and regional body composition assessed by dual-energy x-ray absorptiometry. The athletes and active nonathletic women had been active for the same number of years and the same number of hours per week.Results, The athletes and sedentary women weighed the same, but the active nonathletic groups on and not on HRT weighed 3-12 kg more (p < .05). Athletes had less trunk, arm, leg, and total body fat than sedentary and active nonathletic women (p < .05). Women on HRT tended to have lower total body (p = .07), but not regional, fat values. Linear regression analyses indicated that (V) over dot O-2 max in ml/kg/min was the major independent determinant of total and regional; body fat accounting for 52% to 70% of their variances. Athletes had greater caloric and carbohydrate intake than their less active peers, but all groups had similar protein, fat, saturated fat, monounsaturated fat, and polyunsaturated fat intakes.Conclusions. Intense training, but not low- to moderate-intensity physical activity, is associated with markedly lower levels of total and regional body fat in postmenopausal women. HRT has less of an effect on body composition than intense exercise training in postmenopausal women.
• Design of [(2-pyrimidinylthio)acetyl]benzenesulfonamides as inhibitors of human carbonic anhydrases
  作者：Edita Čapkauskaitė、Asta Zubrienė、Lina Baranauskienė、Giedrė Tamulaitienė、Elena Manakova、Visvaldas Kairys、Saulius Gražulis、Sigitas Tumkevičius、Daumantas Matulis

  DOI：10.1016/j.ejmech.2012.02.050

  日期：2012.5

  A series of [(2-pyrimidinylthio)acetyl]benzenesulfonamides were designed and synthesized. Their binding affinities as inhibitors of several recombinant human carbonic anhydrase (CA) isozymes were determined by isothermal titration calorimetry (ITC) and thermal shift assay (TSA). A group of compounds containing a chlorine atom in the benzenesulfonamide ring were found to exhibit higher selectivity but lower binding affinity toward tested CAs. The crystal structures of selected compounds in complex with CA II were determined to atomic resolution. Docking studies were performed to compare the binding modes of experimentally determined crystallographic structures with computational prediction of the pyrimidine derivative binding to CA II. Several compounds bound to select CAs with single-digit nanomolar affinities and could be used as leads for inhibitor development toward a select CA isozyme. (C) 2012 Elsevier Masson SAS. All rights reserved.