기본 정보
- 표준 SMILES
C[C@@H]1CN(c2ccc(Nc3cc(-c4ccnc(-n5ncc6c7c(sc6c5=O)CCCC7)c4CO)cn(C)c3=O)nc2)[C@@H](C)CN1C1COC1- InChIKey
SNYCFOZXOCCLFN-FCHUYYIVSA-N- 분자식
- C36H40N8O4S
- 평균 분자량
- 680.8 g/mol
이름 및 식별자
- 우선 이름
- 3-{5-[5-((2S,5R)-2,5-Dimethyl-4-oxetan-3-yl-piperazin-1-yl)-pyridin-2-ylamino]-3'-hydroxymethyl-1-methyl-6-oxo-1,6-dihydro-[3,4']bipyridinyl-2'-yl}-6,7,8,9-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyridazin-4-one
- IUPAC
- 3-[4-[5-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-4-one
이름 및 동의어
SCHEMBL14912145SCHEMBL30512296SNYCFOZXOCCLFN-FCHUYYIVSA-N3-{5-[5-((2S,5R)-2,5-Dimethyl-4-oxetan-3-yl-piperazin-1-yl)-pyridin-2-ylamino]-3'-hydroxymethyl-1-methyl-6-oxo-1,6-dihydro-[3,4']bipyridinyl-2'-yl}-6,7,8,9-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyridazin-4-one3-{5-[5-((2S,5R)-2,5-Dimethyl-4-oxetan-3-yl-piperazin-1-yl)-pyridin-2-ylamino]-3'-hydroxymethyl-1-methyl-6-oxo-1,6-dihydro-[3,4]bipyridinyl-2'-yl}-6,7,8,9-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyridazin-4-one
데이터베이스 식별자
- PubChem CID
- 86684282
물성
구조 계산 물성
- XLogP
- 3.2
- 극성 표면적
- 155 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 11
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 49
- 형식 전하
- 0
- 복잡도
- 1,360
관련 반응
3건
화합물 노트
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