기본 정보
- CAS
847339-13-3- 표준 SMILES
CCCCn1c(=NC(=O)c2ccc(F)cc2)c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc21- InChIKey
XYOUJTFTMOMTSS-UHFFFAOYSA-N- 분자식
- C26H25FN4O4
- 평균 분자량
- 476.5 g/mol
이름 및 식별자
- 우선 이름
- ethyl 1-butyl-2-[(4-fluorobenzoyl)imino]-10-methyl-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2,3-d]pyrimidine-3-carboxylate
- IUPAC
- ethyl 7-butyl-6-(4-fluorobenzoyl)imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
- 영어명
- ethyl 1-butyl-2-[(4-fluorobenzoyl)imino]-10-methyl-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2,3-d]pyrimidine-3-carboxylate
- 분자식
- C26H25FN4O4
- 분자량
- 476.5
이름 및 동의어
847339-13-3ethyl 1-butyl-2-[(4-fluorobenzoyl)imino]-10-methyl-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2,3-d]pyrimidine-3-carboxylateSTK872307AKOS001134081AKOS005635329AKOS030665802Ethyl 7-butyl-6-(4-fluorobenzoyl)imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylateAO-022/43453536Z118331770(Z)-ethyl 1-butyl-2-((4-fluorobenzoyl)imino)-10-methyl-5-oxo-2,5-dihydro-1H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylateethyl (2Z)-1-butyl-2-{[(4-fluorophenyl)carbonyl]imino}-10-methyl-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate2H-Dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylic acid, 1-butyl-2-[(4-fluorobenzoyl)imino]-1,5-dihydro-10-methyl-5-oxo-, ethyl ester
데이터베이스 식별자
- CAS
847339-13-3
물성
구조 계산 물성
- XLogP
- 3.8
- 극성 표면적
- 91.6 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 35
- 형식 전하
- 0
- 복잡도
- 1,110
물리화학적 성질
- 끓는 점
- 600.2 · 600.2±65.0 °C(Predicted)
- 밀도
- 1.3 · 1.30±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 0.31 · 0.31±0.60(Predicted)
화학 및 산업
공급사4 곳
PHARMEKS Ltd.[email protected]
Interbioscreen Ltd.[email protected]
OTAVA-BB[email protected]
SPECS[email protected]
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