uspto-grants-2016_01 · 10.6084/m9.figshare.5104873.v1 · US09238655B2
查看![3-[1-Methyl-5-({5-[4-(oxetan-3-yl)piperazin-1-yl]pyridine-2-yl}amino)-6-oxo-1,6-dihydropyridin-3-yl]-5-{6-oxo-8-thia-4,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-5-yl}pyridine-4-carbaldehyde 分子结构式](/api/mol/86684201/svg/360x280.svg)
HCID86684201
3-[1-Methyl-5-({5-[4-(oxetan-3-yl)piperazin-1-yl]pyridine-2-yl}amino)-6-oxo-1,6-dihydropyridin-3-yl]-5-{6-oxo-8-thia-4,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-5-yl}pyridine-4-carbaldehyde
3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-5-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)pyridine-4-carbaldehyde
C34H34N8O4S650.8 g/mol
IDENTITY
结构与身份
- 标准SMILES
- Cn1cc(-c2cncc(-n3ncc4c5c(sc4c3=O)CCCC5)c2C=O)cc(Nc2ccc(N3CCN(C4COC4)CC3)cn2)c1=O
- InChIKey
- LWNYSZXGDMDSEJ-UHFFFAOYSA-N
- 分子式
- C34H34N8O4S
- 平均分子量
- 650.8 g/mol
- 单同位素质量
- 650.24237277
COMPUTED
结构计算性质
- XLogP
- 2.4
- 极性表面积
- 152 Ų
- 氢键供体
- 1
- 氢键受体
- 11
- 可旋转键
- 7
- 重原子
- 47
- 形式电荷
- 0
- 复杂度
- 1,310
ALIASES
名称与别名
SCHEMBL14912287SCHEMBL29742057LWNYSZXGDMDSEJ-UHFFFAOYSA-N3-[1-Methyl-5-({5-[4-(oxetan-3-yl)piperazin-1-yl]pyridine-2-yl}amino)-6-oxo-1,6-dihydropyridin-3-yl]-5-{6-oxo-8-thia-4,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-5-yl}pyridine-4-carbaldehyde
REACTIONS
