基本信息
- 标准SMILES
COc1c(NC(=O)c2cc3cccc(CN4CCN(C(=O)CN5CCC(N(C)C)CC5)CC4)c3n2C)cc(C(C)(C)C)cc1NS(C)(=O)=O- InChIKey
BIPKNIPLJQIRNI-UHFFFAOYSA-N- 分子式
- C36H53N7O5S
- 平均分子量
- 695.9 g/mol
- 单同位素质量
- 695.38288899
名称与标识
- 首选名称
- 7-{4-[2-(4-dimethylamino-piperidin-1-yl)-acetyl]-piperazin-1-ylmethyl}-1-methyl-1H-indole-2-carboxylic acid-(5-tert-butyl-3-methanesulphonylamino-2-methoxy-phenyl)-amide
- IUPAC
- N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[[4-[2-[4-(dimethylamino)piperidin-1-yl]acetyl]piperazin-1-yl]methyl]-1-methylindole-2-carboxamide
名称与别名
SCHEMBL689776BIPKNIPLJQIRNI-UHFFFAOYSA-N7-{4-[2-(4-dimethylamino-piperidin-1-yl)-acetyl]-piperazin-1-ylmethyl}-1-methyl-1H-indole-2-carboxylic acid-(5-tert-butyl-3-methanesulphonylamino-2-methoxy-phenyl)-amide
数据库标识
- PubChem CID
- 46190332
性质
结构计算性质
- XLogP
- 3.5
- 极性表面积
- 128 Ų
- 氢键供体
- 2
- 氢键受体
- 9
- 可旋转键
- 11
- 重原子
- 49
- 形式电荷
- 0
- 复杂度
- 1,220
相关反应
1 条
化合物笔记
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