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
기본 정보
- CAS
901119-38-8- 표준 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- 분자식
- C31H42FN6O9P
- 평균 분자량
- 692.7 g/mol
이름 및 식별자
- 우선 이름
- 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
- 영어명
- 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
- 분자식
- C31H42FN6O9P
- 분자량
- 692.67
이름 및 동의어
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
물성
구조 계산 물성
- XLogP
- 4.6
- 극성 표면적
- 165 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 15
- 회전 가능 결합 수
- 14
- 무거운 원자 수
- 48
- 형식 전하
- 0
- 복잡도
- 1,090
물리화학적 성질
- 끓는 점
- 776.8 · 776.8±70.0 °C(Predicted)
- 밀도
- 1.288 · 1.288±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 2.41 · 2.41±0.10(Predicted)
화학 및 산업
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