Training data from https://doi.org/10.1039/C8SC04228D (8/10) · 10.1039/C8SC04228D
查看![4-(4-methylhomopiperazin-1-ylmethyl)-N-[2-methyl-5-(4-(pyridin-3-yl)pyrimidin-2-yl)aminophenyl]benzamide 分子结构式](/api/mol/68816201/svg/360x280.svg)
IDENTITY
结构与身份
- 标准SMILES
- Cc1ccc(Nc2nccc(-c3cccnc3)n2)cc1NC(=O)c1ccc(CN2CCCN(C)CC2)cc1
- InChIKey
- HYNGYYYUZYOBHK-UHFFFAOYSA-N
- 分子式
- C30H33N7O
- 平均分子量
- 507.6 g/mol
- 单同位素质量
- 507.2746587
COMPUTED
结构计算性质
- XLogP
- 3.9
- 极性表面积
- 86.3 Ų
- 氢键供体
- 2
- 氢键受体
- 7
- 可旋转键
- 7
- 重原子
- 38
- 形式电荷
- 0
- 复杂度
- 729
ALIASES
名称与别名
SCHEMBL3857811HYNGYYYUZYOBHK-UHFFFAOYSA-N4-(4-methylhomopiperazin-1-ylmethyl)-N-[2-methyl-5-(4-(pyridin-3-yl)pyrimidin-2-yl)aminophenyl]benzamide
REACTIONS
