2-({2-[2,5-dimethyl-1-(tetrahydrofuran-2-ylmethyl)-1H-pyrrol-3-yl]-2-oxoethyl}sulfanyl)-3-(4-methoxyphenyl)-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one
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기본 정보
- CAS
496023-99-5- 표준 SMILES
COc1ccc(-n2c(SCC(=O)c3cc(C)n(CC4CCCO4)c3C)nc3sc4c(c3c2=O)CCCCC4)cc1- InChIKey
KZVJUJDAQRBYGX-UHFFFAOYSA-N- 분자식
- C31H35N3O4S2
- 평균 분자량
- 577.8 g/mol
- 단동위원소 질량
- 577.20689895
이름 및 식별자
- 우선 이름
- 2-({2-[2,5-dimethyl-1-(tetrahydrofuran-2-ylmethyl)-1H-pyrrol-3-yl]-2-oxoethyl}sulfanyl)-3-(4-methoxyphenyl)-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one
- IUPAC
- 5-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
- 영어명
- 2-({2-[2,5-dimethyl-1-(tetrahydrofuran-2-ylmethyl)-1H-pyrrol-3-yl]-2-oxoethyl}sulfanyl)-3-(4-methoxyphenyl)-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one
- 분자식
- C31H35N3O4S2
- 분자량
- 577.76
이름 및 동의어
2-({2-[2,5-dimethyl-1-(tetrahydrofuran-2-ylmethyl)-1H-pyrrol-3-yl]-2-oxoethyl}sulfanyl)-3-(4-methoxyphenyl)-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-oneAKOS001058235AKOS016073631ST50049798AF-399/41182230Z185801922-{2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethylthio}-3-(4-meth oxyphenyl)-3,5,6,7,8,9-hexahydrocyclohepta[2,1-d]pyrimidino[4,5-b]thiophen-4-o ne5-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one4H-Cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one, 2-[[2-[2,5-dimethyl-1-[(tetrahydro-2-furanyl)methyl]-1H-pyrrol-3-yl]-2-oxoethyl]thio]-3,5,6,7,8,9-hexahydro-3-(4-methoxyphenyl)-
데이터베이스 식별자
- CAS
496023-99-5- PubChem CID
- 3303511
물성
구조 계산 물성보충 중
- XLogP
- 6.4
- 극성 표면적
- 127 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 40
- 형식 전하
- 0
- 복잡도
- 957
물리화학적 성질
- 끓는 점
- 789.4 · 789.4±70.0 °C(Predicted)
- 밀도
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- -0.12 · -0.12±0.20(Predicted)
관련 반응
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