기본 정보
- CAS
667913-02-2- 표준 SMILES
C=CCn1c(SCc2csc(C)n2)nc2sc3c(c2c1=O)CCCCC3- InChIKey
OPCWOZQGKPSMFC-UHFFFAOYSA-N- 분자식
- C19H21N3OS3
- 평균 분자량
- 403.6 g/mol
- 단동위원소 질량
- 403.08467582
이름 및 식별자
- 우선 이름
- 3-allyl-2-(((2-methylthiazol-4-yl)methyl)thio)-6,7,8,9-tetrahydro-3H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4(5H)-one
- IUPAC
- 5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
- 영어명
- 3-allyl-2-{[(2-methyl-1,3-thiazol-4-yl)methyl]sulfanyl}-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one
- 분자식
- C19H21N3OS3
- 분자량
- 403.58
이름 및 동의어
667913-02-2SMR0000722425-{[(2-methyl-1,3-thiazol-4-yl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.0^{2,7}]tetradeca-1(9),2(7),5-trien-3-one3-allyl-2-{[(2-methyl-1,3-thiazol-4-yl)methyl]thio}-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one3-allyl-2-(((2-methylthiazol-4-yl)methyl)thio)-6,7,8,9-tetrahydro-3H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4(5H)-oneMLS000088036MLS002541508CHEMBL1334872HMS2403P09AKOS000812103UPCMLD0ENAT5891514:0013-allyl-2-(((2-methylthiazol-4-yl)methyl)thio)-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one
이름 더 보기
4H-Cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one, 3,5,6,7,8,9-hexahydro-2-[[(2-methyl-4-thiazolyl)methyl]thio]-3-(2-propen-1-yl)-
5-[(2-Methyl-1,3-thiazol-4-yl)methylsulfanyl]-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-oneAQ-750/41791339Z15647495F3111-14943-allyl-2-{[(2-methyl-1,3-thiazol-4-yl)methyl]sulfanyl}-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one
물성
구조 계산 물성
- XLogP
- 5.2
- 극성 표면적
- 127 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 26
- 형식 전하
- 0
- 복잡도
- 584
물리화학적 성질
- 끓는 점
- 606.3 · 606.3±65.0 °C(Predicted)
- 밀도
- 1.42 · 1.42±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 1.66 · 1.66±0.10(Predicted)
화학 및 산업
공급사2 곳
OTAVA-BB[email protected]
SPECS[email protected]
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