Training data from https://doi.org/10.1039/C8SC04228D (4/10) · 10.1039/C8SC04228D
查看![4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-3-yl)benzamide 分子结构式](/api/mol/67117741/svg/360x280.svg)
IDENTITY
结构与身份
- 标准SMILES
- COc1cc(C(=O)NC2CCCN(C)C2)ccc1Nc1ncc2c(n1)N(C1CCCCC1)CC(F)(F)C(=O)N2C
- InChIKey
- BZRCXGLJEKOMKS-UHFFFAOYSA-N
- 分子式
- C28H37F2N7O3
- 平均分子量
- 557.6 g/mol
- 单同位素质量
- 557.29259439
COMPUTED
结构计算性质
- XLogP
- 4
- 极性表面积
- 103 Ų
- 氢键供体
- 2
- 氢键受体
- 10
- 可旋转键
- 6
- 重原子
- 40
- 形式电荷
- 0
- 复杂度
- 892
ALIASES
名称与别名
SCHEMBL1675581BZRCXGLJEKOMKS-UHFFFAOYSA-N4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-3-yl)benzamide
REACTIONS
参与反应