(6Z)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
기본 정보
- CAS
524739-20-6- 표준 SMILES
CCC1=NN2C(=N)/C(=C/c3cc(C)n(-c4ccccc4)c3C)C(=O)N=C2S1- InChIKey
AAOBZIQQMWSLJQ-ALGNWURXSA-N- 분자식
- C20H19N5OS
- 평균 분자량
- 377.5 g/mol
- 단동위원소 질량
- 377.13103142
이름 및 식별자
- 우선 이름
- (6Z)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
- IUPAC
- (6Z)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
이름 및 동의어
(6Z)-6-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)methylidene]-2-ethyl-5-imino-5,6-dihydro-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one(6Z)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one524739-20-6MLS000332733CHEMBL1319146DTXSID901321575HMS2799G03STL224169AKOS025270540SMR000436088(Z)-6-((2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)methylene)-2-ethyl-5-imino-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7(6H)-one6-[1-(2,5-Dimethyl-1-phenyl-1H-pyrrol-3-yl)-meth-(Z)-ylidene]-2-ethyl-5-imino-5,6-dihydro-[1,3,4]thiadiaz olo[3,2-a]pyrimidin-7-one
데이터베이스 식별자
- CAS
524739-20-6- PubChem CID
- 6049729
- DTXSID
DTXSID901321575- ChEMBL
CHEMBL1319146
물성
구조 계산 물성
- XLogP
- 3.9
- 극성 표면적
- 99.1 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 27
- 형식 전하
- 0
- 복잡도
- 737
실험 및 물리화학적 성질
Solubility0.3 [ug/mL] (The mean of the results at pH 7.4)
관련 반응
0건
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