Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D
查看![5-(2-Cyclopentylethenyl)-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione 分子结构式](/api/mol/69747930/svg/360x280.svg)
IDENTITY
结构与身份
- 标准SMILES
- CC(C)Cn1c(=O)n(C)c(=O)c2c(C=CC3CCCC3)c(Cc3ccccc3C(F)(F)F)sc21
- InChIKey
- WPMUJFHCOULZHM-UHFFFAOYSA-N
- 分子式
- C26H29F3N2O2S
- 平均分子量
- 490.6 g/mol
- 单同位素质量
- 490.19018383
COMPUTED
结构计算性质
- XLogP
- 7.6
- 极性表面积
- 68.9 Ų
- 氢键供体
- 0
- 氢键受体
- 6
- 可旋转键
- 6
- 重原子
- 34
- 形式电荷
- 0
- 复杂度
- 780
ALIASES
名称与别名
SCHEMBL6345662(Z)-5-[2-cyclopentylethenyl]-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]-thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
REACTIONS
相关反应