Training data from https://doi.org/10.1039/C8SC04228D (5/10) · 10.1039/C8SC04228D
查看![2-(1-((2-(2-ethyl-1H-benzo[d]imidazol-1-yl)-9-methyl-6-morpholino-9H-purin-8-yl)methyl)piperidin-4-yl)-2-methylpropan-1-ol 分子结构式](/api/mol/59605673/svg/360x280.svg)
IDENTITY
结构与身份
- 标准SMILES
- CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCC(C(C)(C)CO)CC3)n(C)c2n1
- InChIKey
- CBIMUBSOAJKANU-UHFFFAOYSA-N
- 分子式
- C29H40N8O2
- 平均分子量
- 532.7 g/mol
- 单同位素质量
- 532.32742255
COMPUTED
结构计算性质
- XLogP
- 3.6
- 极性表面积
- 97.4 Ų
- 氢键供体
- 1
- 氢键受体
- 8
- 可旋转键
- 7
- 重原子
- 39
- 形式电荷
- 0
- 复杂度
- 804
ALIASES
名称与别名
SCHEMBL2676133CBIMUBSOAJKANU-UHFFFAOYSA-N2-(1-((2-(2-ethyl-1H-benzo[d]imidazol-1-yl)-9-methyl-6-morpholino-9H-purin-8-yl)methyl)piperidin-4-yl)-2-methylpropan-1-ol
REACTIONS
