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ethyl 4-{[4-(azepan-1-yl)quinazolin-2-yl]methyl}piperazine-1-carboxylate

ChemBase ID: 370132
Molecular Formular: C22H31N5O2
Molecular Mass: 397.51384
Monoisotopic Mass: 397.24777526
SMILES and InChIs

SMILES:
c1(nc(nc2c1cccc2)CN1CCN(C(=O)OCC)CC1)N1CCCCCC1
Canonical SMILES:
CCOC(=O)N1CCN(CC1)Cc1nc2ccccc2c(n1)N1CCCCCC1
InChI:
InChI=1S/C22H31N5O2/c1-2-29-22(28)27-15-13-25(14-16-27)17-20-23-19-10-6-5-9-18(19)21(24-20)26-11-7-3-4-8-12-26/h5-6,9-10H,2-4,7-8,11-17H2,1H3
InChIKey:
LPOLUTNCROFIPT-UHFFFAOYSA-N

Cite this record

CBID:370132 http://www.chembase.cn/molecule-370132.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-{[4-(azepan-1-yl)quinazolin-2-yl]methyl}piperazine-1-carboxylate
IUPAC Traditional name
ethyl 4-{[4-(azepan-1-yl)quinazolin-2-yl]methyl}piperazine-1-carboxylate
Synonyms
ethyl 4-{[4-(1-azepanyl)-2-quinazolinyl]methyl}-1-piperazinecarboxylate

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 3.9204175  LogD (pH = 7.4) 3.9741778 
Log P 3.974908  Molar Refractivity 115.0325 cm3
Polarizability 44.935402 Å3 Polar Surface Area 61.8 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.74  LOG S -4.51 
Polar Surface Area 61.8 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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