기본 정보
- 표준 SMILES
CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4ccccc4C(F)(F)F)CC3)nc21- InChIKey
ZGGMATOKRDGWJQ-UHFFFAOYSA-N- 분자식
- C22H21F3N6O3S
- 평균 분자량
- 506.5 g/mol
- 단동위원소 질량
- 506.13479421
이름 및 식별자
- 우선 이름
- 8-Ethyl-5-oxo-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid
- IUPAC
- 8-ethyl-5-oxo-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid
이름 및 동의어
SR-010007768288-ethyl-5-oxo-2-(4-((2-(trifluoromethyl)phenyl)carbamothioyl)piperazin-1-yl)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acid8-ethyl-5-oxo-2-(4-{[2-(trifluoromethyl)phenyl]carbamothioyl}piperazin-1-yl)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acidMLS000777924CHEMBL570105SCHEMBL1812426HMS2758O24STK769480AKOS0017428708-ethyl-5-oxo-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acidSMR000414318SR-01000776828-2
이름 더 보기
SR-01000776828-32-(4-{[(2-Trifluoromethylphenyl)amino]carbonothioyl}-1-piperazinyl)-8-ethyl-5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic Acid8-ETHYL-5-OXO-2-(4-{[2-(TRIFLUOROMETHYL)PHENYL]CARBAMOTHIOYL}PIPERAZIN-1-YL)-5H,8H-PYRIDO[2,3-D]PYRIMIDINE-6-CARBOXYLIC ACID8-Ethyl-5-oxo-2-[4-(2-trifluoromethyl-phenylthiocarbamoyl)-piperazin-1-yl]-5,8-dihydro-pyrido[2,3-d]pyri midine-6-carboxylic acid
데이터베이스 식별자
- PubChem CID
- 1045135
- ChEMBL
CHEMBL570105
물성
구조 계산 물성
- XLogP
- 2.9
- 극성 표면적
- 134 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 11
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 35
- 형식 전하
- 0
- 복잡도
- 864
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