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{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}({[2-(propylsulfanyl)pyrimidin-5-yl]methyl})amine

ChemBase ID: 370964
Molecular Formular: C15H21N5O2S
Molecular Mass: 335.42454
Monoisotopic Mass: 335.14159594
SMILES and InChIs

SMILES:
n1c(onc1CNCc1cnc(nc1)SCCC)C1OCCC1
Canonical SMILES:
CCCSc1ncc(cn1)CNCc1noc(n1)C1CCCO1
InChI:
InChI=1S/C15H21N5O2S/c1-2-6-23-15-17-8-11(9-18-15)7-16-10-13-19-14(22-20-13)12-4-3-5-21-12/h8-9,12,16H,2-7,10H2,1H3
InChIKey:
RNEXRXLXVSVMGH-UHFFFAOYSA-N

Cite this record

CBID:370964 http://www.chembase.cn/molecule-370964.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}({[2-(propylsulfanyl)pyrimidin-5-yl]methyl})amine
IUPAC Traditional name
{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}({[2-(propylsulfanyl)pyrimidin-5-yl]methyl})amine
Synonyms
1-[2-(propylthio)pyrimidin-5-yl]-N-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}methanamine

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)
H Acceptors H Donor
LogD (pH = 5.5) 1.6336303  LogD (pH = 7.4) 2.071625 
Log P 2.0813844  Molar Refractivity 90.9168 cm3
Polarizability 34.41192 Å3 Polar Surface Area 85.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.23  LOG S -1.75 
Polar Surface Area 85.96 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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