uspto-grants-2011_09 · 10.6084/m9.figshare.5104873.v1 · US08026370B2
查看![2-{[4-(2-{Heptyl[5-(3-methoxypyrrolidin-1-yl)pyrimidin-2-yl]amino}ethyl)-1,3-thiazol-2-yl]thio}-2-methylpropionic acid trifluoroacetate 分子结构式](/api/mol/67397416/svg/360x280.svg)
HCID67397416
2-{[4-(2-{Heptyl[5-(3-methoxypyrrolidin-1-yl)pyrimidin-2-yl]amino}ethyl)-1,3-thiazol-2-yl]thio}-2-methylpropionic acid trifluoroacetate
2-[[4-[2-[heptyl-[5-(3-methoxypyrrolidin-1-yl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid
C27H40F3N5O5S2635.8 g/mol
IDENTITY
结构与身份
- 标准SMILES
- CCCCCCCN(CCc1csc(SC(C)(C)C(=O)O)n1)c1ncc(N2CCC(OC)C2)cn1.O=C(O)C(F)(F)F
- InChIKey
- ATJUMNLHIJDBFU-UHFFFAOYSA-N
- 分子式
- C27H40F3N5O5S2
- 平均分子量
- 635.8 g/mol
- 单同位素质量
- 635.24229623
COMPUTED
结构计算性质
- 极性表面积
- 183 Ų
- 氢键供体
- 2
- 氢键受体
- 15
- 可旋转键
- 15
- 重原子
- 42
- 形式电荷
- 0
- 复杂度
- 720
ALIASES
名称与别名
2-{[4-(2-{heptyl[5-(3-methoxypyrrolidin-1-yl)pyrimidin-2-yl]amino}ethyl)-1,3-thiazol-2-yl]thio}-2-methylpropionic acid trifluoroacetateSCHEMBL2411561
REACTIONS
参与反应