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1-[6-(benzylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-ol
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ChemBase ID:
341478
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Molecular Formular:
C16H18N6O2
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Molecular Mass:
326.35312
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Monoisotopic Mass:
326.14912385
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SMILES and InChIs
SMILES:
c12nc(c(nc1non2)NCc1ccccc1)N1CCC(CC1)O
Canonical SMILES:
OC1CCN(CC1)c1nc2nonc2nc1NCc1ccccc1
InChI:
InChI=1S/C16H18N6O2/c23-12-6-8-22(9-7-12)16-15(17-10-11-4-2-1-3-5-11)18-13-14(19-16)21-24-20-13/h1-5,12,23H,6-10H2,(H,17,18,20)
InChIKey:
LKHMWHAXZYVFOX-UHFFFAOYSA-N
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Cite this record
CBID:341478 http://www.chembase.cn/molecule-341478.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[6-(benzylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-ol
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IUPAC Traditional name
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1-[6-(benzylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-ol
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Synonyms
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1-[6-(benzylamino)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-4-piperidinol
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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15.165755
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H Acceptors
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7
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H Donor
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2
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LogD (pH = 5.5)
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1.3502026
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LogD (pH = 7.4)
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1.3502026
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Log P
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1.3502026
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Molar Refractivity
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94.5529 cm3
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Polarizability
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32.724598 Å3
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Polar Surface Area
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100.2 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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2
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Log P
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3.18
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LOG S
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-4.17
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Polar Surface Area
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100.2 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent