기본 정보
- CAS
488797-19-9- 표준 SMILES
COc1ccc(/C=N/n2c(C)nc3c([nH]c4ccccc43)c2=O)cc1CN1CCCC(C)(C)C1- InChIKey
HHTCHYVNZVXWES-RWPZCVJISA-N- 분자식
- C27H31N5O2
- 평균 분자량
- 457.6 g/mol
- 단동위원소 질량
- 457.24777525
이름 및 식별자
- 우선 이름
- 3-{[(E)-{3-[(3,3-dimethylpiperidin-1-yl)methyl]-4-methoxyphenyl}methylidene]amino}-2-methyl-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one
- IUPAC
- 3-[(E)-[3-[(3,3-dimethylpiperidin-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one
이름 및 동의어
MLS000777897SMR000414291488797-19-9CHEMBL3194940DTXSID5013213973-{[1-[3-(3,3-Dimethyl-piperidin-1-ylmethyl)-4-methoxy-phenyl]-meth-(E)-ylidene]-amino}-2-methyl-3,5-di hydro-pyrimido[5,4-b]indol-4-oneSTL334113AKOS0221040633-{[(E)-{3-[(3,3-dimethylpiperidin-1-yl)methyl]-4-methoxyphenyl}methylidene]amino}-2-methyl-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one(E)-3-((3-((3,3-dimethylpiperidin-1-yl)methyl)-4-methoxybenzylidene)amino)-2-methyl-3H-pyrimido[5,4-b]indol-4(5H)-one3-[(E)-({3-[(3,3-Dimethylpiperidin-1-yl)methyl]-4-methoxyphenyl}methylidene)amino]-2-methyl-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one3-[(E)-[3-[(3,3-dimethylpiperidin-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one
데이터베이스 식별자
- CAS
488797-19-9- PubChem CID
- 9660643
- DTXSID
DTXSID501321397- ChEMBL
CHEMBL3194940
물성
구조 계산 물성
- XLogP
- 4.5
- 극성 표면적
- 73.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 34
- 형식 전하
- 0
- 복잡도
- 811
실험 및 물리화학적 성질
Solubility4.3 [ug/mL] (The mean of the results at pH 7.4)
관련 반응
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