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5-{[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}quinoxaline

ChemBase ID: 321216
Molecular Formular: C20H23N5
Molecular Mass: 333.43012
Monoisotopic Mass: 333.19534576
SMILES and InChIs

SMILES:
N1(c2cc(ncc2)C)CCN(Cc2c3nccnc3ccc2)CCC1
Canonical SMILES:
Cc1nccc(c1)N1CCCN(CC1)Cc1cccc2c1nccn2
InChI:
InChI=1S/C20H23N5/c1-16-14-18(6-7-21-16)25-11-3-10-24(12-13-25)15-17-4-2-5-19-20(17)23-9-8-22-19/h2,4-9,14H,3,10-13,15H2,1H3
InChIKey:
HNXXQJWBGRDMQT-UHFFFAOYSA-N

Cite this record

CBID:321216 http://www.chembase.cn/molecule-321216.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-{[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}quinoxaline
IUPAC Traditional name
5-{[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}quinoxaline
Synonyms
5-{[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl}quinoxaline

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11115300 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) -2.5930662  LogD (pH = 7.4) -0.7291318 
Log P 1.9523724  Molar Refractivity 99.8417 cm3
Polarizability 39.542965 Å3 Polar Surface Area 45.15 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.13  LOG S -2.44 
Polar Surface Area 45.15 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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