5-乙基-2(1H)-嘧啶硫酮 | 42783-65-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 中文名称: 5-乙基-2(1H)-嘧啶硫酮
• 英文名称: 5-ethyl-1H-pyrimidine-2-thione
• 英文别名: 5-Aethyl-1H-pyrimidin-2-thion；5-ethyl-pyrimidine-2-thione；5-ethyl-1H-pyrimidine-2-thione
• CAS: 42783-65-3
• 化学式: C₆H₈N₂S
• mdl: MFCD19219008
• 分子量: 140.209
• InChiKey: BVYKGSZSEMEXLK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  9
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.333
• 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-乙基-2(1H)-嘧啶硫酮 在 氯乙酸 作用下， 生成 5-乙基-(9ci)-2(1h)-嘧啶酮
  参考文献：
  名称：

  Determinants of Body Composition in Postmenopausal Women

  摘要：

  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.

  DOI：

  10.1093/gerona/55.10.m607
• 作为产物：
  描述：

  3-ethoxy-2-ethyl-prop-2-enal 以70%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

• Benzenesulfonamides with pyrimidine moiety as inhibitors of human carbonic anhydrases I, II, VI, VII, XII, and XIII
  作者：Edita Čapkauskaitė、Asta Zubrienė、Alexey Smirnov、Jolanta Torresan、Miglė Kišonaitė、Justina Kazokaitė、Joana Gylytė、Vilma Michailovienė、Vaida Jogaitė、Elena Manakova、Saulius Gražulis、Sigitas Tumkevičius、Daumantas Matulis

  DOI：10.1016/j.bmc.2013.09.029

  日期：2013.11

  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.
• 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.
• SKOETSCH C.; HAFFMANNS G.; BREITMAIER E., CHEM. BER. <CHBE-AM>, 1977, 110, NO 8, 2872-2879
  作者：SKOETSCH C.、 HAFFMANNS G.、 BREITMAIER E.

  DOI：——

  日期：——
• 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.
• KRUSE R.; BREITMAIER E., CHEM. ZTG. <CZCA-A5>, 1977, 101, NO 6, 305-307
  作者：KRUSE R.、 BREITMAIER E.

  DOI：——

  日期：——