2-benzylamino-6-benzyloxypyrimidin-4(3H)-one

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2-benzylamino-6-benzyloxypyrimidin-4(3H)-one
• 英文别名: 2-(benzylamino)-4-phenylmethoxy-1H-pyrimidin-6-one
• 化学式: C₁₈H₁₇N₃O₂
• 分子量: 307.352
• InChiKey: APJAWIXBXPWUEI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  23
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  62.7
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  2-氨基-6-氯-4-羟基嘧啶 、 苯甲醇钠 以 甲苯 为溶剂， 反应 56.0h， 以70%的产率得到2-benzylamino-6-benzyloxypyrimidin-4(3H)-one
  参考文献：
  名称：

  2-Benzylamino-6-benzyloxypyrimidin-4(3H)-one: hydrogen-bonded chains of rings linked into sheets by a π–π-stacking interaction

  摘要：

  The title compound, C18H17N3O2, crystallizes with Z' = 2 in space group P2(1)/c, and the two independent molecules are approximate, but not exact, mirror images. The molecular-electronic structure is strongly polarized, and the molecules are linked by paired N-H...O hydrogen bonds [H...O = 2.00-2.23 Angstrom, N...O = 2.798 (3)-2.992 (3) Angstrom and N-H...O = 145-151degrees] into two independent C(4)C(6)[R-2(1)(6)] chains of rings, which are linked into sheets by a single aromatic pi-pi-stacking interaction.

  DOI：

  10.1107/s0108270103011132

文献信息

• 2-Benzylamino-6-benzyloxypyrimidin-4(3<i>H</i>)-one: hydrogen-bonded chains of rings linked into sheets by a π–π-stacking interaction
  作者：Antonio Quesada、Manuel Melguizo、John N. Low、Christopher Glidewell

  DOI：10.1107/s0108270103011132

  日期：2003.7.15

  The title compound, C18H17N3O2, crystallizes with Z' = 2 in space group P2(1)/c, and the two independent molecules are approximate, but not exact, mirror images. The molecular-electronic structure is strongly polarized, and the molecules are linked by paired N-H...O hydrogen bonds [H...O = 2.00-2.23 Angstrom, N...O = 2.798 (3)-2.992 (3) Angstrom and N-H...O = 145-151degrees] into two independent C(4)C(6)[R-2(1)(6)] chains of rings, which are linked into sheets by a single aromatic pi-pi-stacking interaction.