기본 정보
- CAS
439111-32-7- 표준 SMILES
Cc1ccc(CSc2nc(Oc3cccc(C(F)(F)F)c3)c3sc4nc(C)cc(C)c4c3n2)cc1- InChIKey
HTDVHOAQBJDPEG-UHFFFAOYSA-N- 분자식
- C26H20F3N3OS2
- 평균 분자량
- 511.6 g/mol
- 단동위원소 질량
- 511.0999891
이름 및 식별자
- 우선 이름
- 7,9-Dimethyl-2-[(4-methylbenzyl)sulfanyl]-4-[3-(trifluoromethyl)phenoxy]pyrido[3',2':4,5]thieno[3,2-d]pyrimidine
- IUPAC
- 11,13-dimethyl-4-[(4-methylphenyl)methylsulfanyl]-6-[3-(trifluoromethyl)phenoxy]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
- 영어명
- 7,9-DIMETHYL-2-[(4-METHYLBENZYL)SULFANYL]-4-[3-(TRIFLUOROMETHYL)PHENOXY]PYRIDO[3',2':4,5]THIENO[3,2-D]PYRIMIDINE
- 분자식
- C26H20F3N3OS2
- 분자량
- 511.58
이름 및 동의어
439111-32-711,13-dimethyl-4-{[(4-methylphenyl)methyl]sulfanyl}-6-[3-(trifluoromethyl)phenoxy]-8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,5,9,11-hexaene7,9-dimethyl-2-[(4-methylbenzyl)sulfanyl]-4-[3-(trifluoromethyl)phenoxy]pyrido[3',2':4,5]thieno[3,2-d]pyrimidine11,13-dimethyl-4-[(4-methylphenyl)methylsulfanyl]-6-[3-(trifluoromethyl)phenoxy]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaeneAKOS0050988586R-13077,9-DIMETHYL-2-[(4-METHYLBENZYL)SULFANYL]PYRIDO[3',2':4,5]THIENO[3,2-D]PYRIMIDIN-4-YL 3-(TRIFLUOROMETHYL)PHENYL ETHERPyrido[3',2':4,5]thieno[3,2-d]pyrimidine, 7,9-dimethyl-2-[[(4-methylphenyl)methyl]thio]-4-[3-(trifluoromethyl)phenoxy]-
데이터베이스 식별자
- CAS
439111-32-7- PubChem CID
- 5131942
물성
구조 계산 물성
- XLogP
- 8.1
- 극성 표면적
- 101 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 35
- 형식 전하
- 0
- 복잡도
- 708
물리화학적 성질
- 끓는 점
- 649.9 · 649.9±65.0 °C(Predicted)
- 밀도
- 1.42 · 1.42±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 1.87 · 1.87±0.50(Predicted)
화학 및 산업
공급사2 곳
Key Organics Ltd.[email protected]
BIONET-INTER[email protected]
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