기본 정보
- CAS
51920-69-5- 표준 SMILES
CN(CCOC(=O)c1ccncc1)CC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)OC(=O)c1ccncc1- InChIKey
OATHBXHOFCAEDJ-UHFFFAOYSA-N- 분자식
- C25H27N7O6
- 평균 분자량
- 521.5 g/mol
- 단동위원소 질량
- 521.20228161
이름 및 식별자
- 우선 이름
- Theophylline, 7-(2-hydroxy-3-(N-(2-hydroxyethyl)-N-methylamino)propyl)-, diisonicotinate (ester)
- IUPAC
- 2-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(pyridine-4-carbonyloxy)propyl]-methylamino]ethyl pyridine-4-carboxylate
이름 및 동의어
51920-69-57-(3-N-Methylisonicotinoyloxyethylamino)-2-(hydroxypropyl)theophylline isonicotinate7-Theophyllineethanol, alpha-(N-methylisonicotinoyloxyethylaminomethyl)-, isonicotinateTheophylline, 7-(2-hydroxy-3-(N-(2-hydroxyethyl)-N-methylamino)propyl)-, diisonicotinate (ester)RefChem:3843981-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-3-{methyl[2-(pyridine-4-carbonyloxy)ethyl]amino}propan-2-yl pyridine-4-carboxylate2-((3-(1,3-Dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl)-2-(isonicotinoyloxy)propyl)(methyl)amino)ethyl isonicotinateDTXSID309662411-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-3-(methyl{2-[(pyridine-4-carbonyl)oxy]ethyl}amino)propan-2-yl pyridine-4-carboxylate
데이터베이스 식별자
- CAS
51920-69-5- PubChem CID
- 3040271
- DTXSID
DTXSID30966241
물성
구조 계산 물성
- XLogP
- 0.5
- 극성 표면적
- 140 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 12
- 무거운 원자 수
- 38
- 형식 전하
- 0
- 복잡도
- 863
관련 반응
0건
현재 필터 조건에 해당하는 반응 기록이 없습니다.
화합물 노트
불러오는 중…