uspto-grants-2006_08 · 10.6084/m9.figshare.5104873.v1 · US07091201B2
查看![2-Phenyl-ethanesulfonic acid {6-[2-(pyrimidin-2-yloxy)-ethoxy]-5-p-tolyl-pyrimidin-4-yl}-amide 分子结构式](/api/mol/23548246/svg/360x280.svg)
IDENTITY
结构与身份
- 标准SMILES
- Cc1ccc(-c2c(NS(=O)(=O)CCc3ccccc3)ncnc2OCCOc2ncccn2)cc1
- InChIKey
- VJEYFBLPWKGPJZ-UHFFFAOYSA-N
- 分子式
- C25H25N5O4S
- 平均分子量
- 491.6 g/mol
- 单同位素质量
- 491.16272547
COMPUTED
结构计算性质
- XLogP
- 4
- 极性表面积
- 125 Ų
- 氢键供体
- 1
- 氢键受体
- 9
- 可旋转键
- 11
- 重原子
- 35
- 形式电荷
- 0
- 复杂度
- 701
ALIASES
名称与别名
VJEYFBLPWKGPJZ-UHFFFAOYSA-N2-phenyl-ethanesulfonic acid {6-[2-(pyrimidin-2-yloxy)-ethoxy]-5-p-tolyl-pyrimidin-4-yl}-amide
REACTIONS
参与反应
Training data from https://doi.org/10.1039/C8SC04228D (5/10) · 10.1039/C8SC04228D
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