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4-[6-(cyclopropylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,4-diazepane-1-carbaldehyde

ChemBase ID: 320310
Molecular Formular: C13H17N7O2
Molecular Mass: 303.31978
Monoisotopic Mass: 303.14437282
SMILES and InChIs

SMILES:
n1c2c(nc(c1N1CCN(C=O)CCC1)NC1CC1)non2
Canonical SMILES:
O=CN1CCCN(CC1)c1nc2nonc2nc1NC1CC1
InChI:
InChI=1S/C13H17N7O2/c21-8-19-4-1-5-20(7-6-19)13-12(14-9-2-3-9)15-10-11(16-13)18-22-17-10/h8-9H,1-7H2,(H,14,15,17)
InChIKey:
KTRPCLZWXFWSOF-UHFFFAOYSA-N

Cite this record

CBID:320310 http://www.chembase.cn/molecule-320310.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[6-(cyclopropylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,4-diazepane-1-carbaldehyde
IUPAC Traditional name
4-[6-(cyclopropylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,4-diazepane-1-carbaldehyde
Synonyms
4-[6-(cyclopropylamino)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,4-diazepane-1-carbaldehyde

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 17.545204  H Acceptors
H Donor LogD (pH = 5.5) -0.14149082 
LogD (pH = 7.4) -0.14149071  Log P -0.14149071 
Molar Refractivity 84.1234 cm3 Polarizability 28.619884 Å3
Polar Surface Area 100.28 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.41  LOG S -2.04 
Polar Surface Area 100.28 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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