2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
기본 정보
- CAS
333787-40-9- 표준 SMILES
O=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)NCc1cccs1- InChIKey
OGCRNKFPSWNCQW-UHFFFAOYSA-N- 분자식
- C18H13F4N3OS2
- 평균 분자량
- 427.4 g/mol
이름 및 식별자
- 우선 이름
- 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
- IUPAC
- 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
- 영어명
- 2-{[4-(4-fluorophenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}-N-(2-thienylmethyl)acetamide
- 분자식
- C18H13F4N3OS2
- 분자량
- 427.44
이름 및 동의어
2-[4-(4-Fluoro-phenyl)-6-trifluoromethyl-pyrimidin-2-ylsulfanyl]-N-thiophen-2-ylmethyl-acetamideMLS000564569CHEMBL1532060HMS2577M24AKOS0005577952-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamideSMR000177816ST50268621AP-906/422860592-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-ylthio]-N-(2-thienylmethy l)acetamide2-{[4-(4-fluorophenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}-N-(2-thienylmethyl)acetamideAcetamide, 2-[[4-(4-fluorophenyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio]-N-(2-thienylmethyl)-
데이터베이스 식별자
- CAS
333787-40-9- ChEMBL
CHEMBL1532060
물성
구조 계산 물성
- XLogP
- 4.3
- 극성 표면적
- 108 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 28
- 형식 전하
- 0
- 복잡도
- 518
물리화학적 성질
- 끓는 점
- 599.6 · 599.6±50.0 °C(Predicted)
- 밀도
- 1.48 · 1.48±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 12.79 · 12.79±0.46(Predicted)
관련 반응
0건
현재 필터 조건에 해당하는 반응 기록이 없습니다.
화합물 노트
불러오는 중…