HCID21098100

t-Butyl 4-[1-(2-butynyl)-7-oxo-6,7-dihydro-1H-imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate

tert-butyl 4-(1-but-2-ynyl-7-oxo-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate

C18H24N6O3372.4 g/mol

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IDENTITY

结构与身份

标准SMILES: CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2cn[nH]c(=O)c21
InChIKey: NEGZVXFDJSNCKD-UHFFFAOYSA-N
分子式: C18H24N6O3
平均分子量: 372.4 g/mol
单同位素质量: 372.19098865

COMPUTED

结构计算性质

已同步

XLogP: 1.3
极性表面积: 92.1 Å²
氢键供体: 1
氢键受体: 6
可旋转键: 4
重原子: 27
形式电荷: 0
复杂度: 680

ALIASES

名称与别名

共 4 条

SCHEMBL2959374NEGZVXFDJSNCKD-UHFFFAOYSA-N2-(4-tert.-butyloxycarbonyl-piperazin-1-yl)-3-(2-butyn-1-yl)-3,5-dihydro-imidazo[4,5-d]pyridazin-4-onet-Butyl 4-[1-(2-butynyl)-7-oxo-6,7-dihydro-1H-imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate

REACTIONS

参与反应

2 条

Training data from https://doi.org/10.1039/C8SC04228D (6/10) · 10.1039/C8SC04228D

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uspto-grants-2007_05 · 10.6084/m9.figshare.5104873.v1 · US07217711B2

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