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1-({5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)butan-2-ol

ChemBase ID: 340762
Molecular Formular: C15H22N4O2
Molecular Mass: 290.36078
Monoisotopic Mass: 290.17427596
SMILES and InChIs

SMILES:
n1c(onc1CC(C)C)c1cnc(NCC(O)CC)cc1
Canonical SMILES:
CCC(CNc1ccc(cn1)c1onc(n1)CC(C)C)O
InChI:
InChI=1S/C15H22N4O2/c1-4-12(20)9-17-13-6-5-11(8-16-13)15-18-14(19-21-15)7-10(2)3/h5-6,8,10,12,20H,4,7,9H2,1-3H3,(H,16,17)
InChIKey:
DUDBLVAUBMXFRG-UHFFFAOYSA-N

Cite this record

CBID:340762 http://www.chembase.cn/molecule-340762.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-({5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)butan-2-ol
IUPAC Traditional name
1-({5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)butan-2-ol
Synonyms
1-{[5-(3-isobutyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino}-2-butanol

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 14.890237  H Acceptors
H Donor LogD (pH = 5.5) 2.7764595 
LogD (pH = 7.4) 2.8933723  Log P 2.8950984 
Molar Refractivity 93.7621 cm3 Polarizability 31.235764 Å3
Polar Surface Area 84.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.55  LOG S -4.04 
Polar Surface Area 84.07 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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