Di-tert-butyl ((6-((5-fluoro-2-((3,4,5-trimethoxyphenyl)amino)pyrimidin-4-yl)amino)-2,2-dimethyl-3-oxo-2H-pyrido[3,2-b][1,4]oxazin-4(3H)-yl)methyl) phosphate
基本情報
- CAS
901119-38-8- 標準SMILES
COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)(OC(C)(C)C)OC(C)(C)C)C(=O)C(C)(C)O4)n2)cc(OC)c1OC- InChIKey
LNXIKEOPYQNZKM-UHFFFAOYSA-N- 分子式
- C31H42FN6O9P
- 平均分子量
- 692.7 g/mol
名称と識別子
- 優先名称
- Di-tert-butyl ((6-((5-fluoro-2-((3,4,5-trimethoxyphenyl)amino)pyrimidin-4-yl)amino)-2,2-dimethyl-3-oxo-2H-pyrido[3,2-b][1,4]oxazin-4(3H)-yl)methyl) phosphate
- IUPAC
- ditert-butyl [6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate
- 英語名
- Ditert-butyl [6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxo-pyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate
- 分子式
- C31H42FN6O9P
- 分子量
- 692.67
名称と別名
901119-38-8Di-tert-butyl ((6-((5-fluoro-2-((3,4,5-trimethoxyphenyl)amino)pyrimidin-4-yl)amino)-2,2-dimethyl-3-oxo-2H-pyrido[3,2-b][1,4]oxazin-4(3H)-yl)methyl) phosphateditert-butyl [6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxo-pyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphateJNW9F8Q862SCHEMBL2627481LNXIKEOPYQNZKM-UHFFFAOYSA-NDB-187120Bis(1,1-dimethylethyl) [6-[[5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]-4-pyrimidinyl]amino]-2,3-dihydro-2,2-dimethyl-3-oxo-4H-pyrido[3,2-b]-1,4-oxazin-4-yl]methyl phosphateDi-tert-butyl ((6-((5-fluoro-2-((3,4,5-trimethoxyphenyl)amino)pyrimidin-4-yl)amino)-2,2-dimethyl-3-oxo-2,3-dihydro-4H-pyrido[3,2-b][1,4]oxazin-4-yl)methyl) phosphateDi-tert-butyl((6-((5-fluoro-2-((3,4,5-trimethoxyphenyl)amino)pyrimidin-4-yl)amino)-2,2-dimethyl-3-oxo-2H-pyrido[3,2-b][1,4]oxazin-4(3H)-yl)methyl)phosphatePhosphoric acid, bis(1,1-dimethylethyl) [6-[[5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]-4-pyrimidinyl]amino]-2,3-dihydro-2,2-dimethyl-3-oxo-4H-pyrido[3,2-b]-1,4-oxazin-4-yl]methyl ester
物性
構造計算による物性
- XLogP
- 4.6
- 極性表面積
- 165 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 15
- 回転可能結合数
- 14
- 重原子数
- 48
- 形式電荷
- 0
- 複雑度
- 1,090
物理化学的性質
- 沸点
- 776.8 · 776.8±70.0 °C(Predicted)
- 比重(密度)
- 1.288 · 1.288±0.06 g/cm3(Predicted)
- 酸解離定数(Pka)
- 2.41 · 2.41±0.10(Predicted)
化学と産業
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下流製品
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