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3-[({6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]-1,2,4-oxadiazole-5-carboxamide

ChemBase ID: 450105
Molecular Formular: C14H18N8O2
Molecular Mass: 330.34512
Monoisotopic Mass: 330.15527186
SMILES and InChIs

SMILES:
c12nc(nc(c1cnn2C)NCc1nc(on1)C(=O)N)C(C)(C)C
Canonical SMILES:
NC(=O)c1onc(n1)CNc1nc(nc2c1cnn2C)C(C)(C)C
InChI:
InChI=1S/C14H18N8O2/c1-14(2,3)13-19-10(7-5-17-22(4)11(7)20-13)16-6-8-18-12(9(15)23)24-21-8/h5H,6H2,1-4H3,(H2,15,23)(H,16,19,20)
InChIKey:
MTIOXAKDZAJATN-UHFFFAOYSA-N

Cite this record

CBID:450105 http://www.chembase.cn/molecule-450105.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[({6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]-1,2,4-oxadiazole-5-carboxamide
IUPAC Traditional name
3-[({6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]-1,2,4-oxadiazole-5-carboxamide
Synonyms
3-{[(6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl}-1,2,4-oxadiazole-5-carboxamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 30675487 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)
Acid pKa 11.142967  H Acceptors
H Donor LogD (pH = 5.5) 1.4987595 
LogD (pH = 7.4) 1.4987967  Log P 1.4988487 
Molar Refractivity 100.0351 cm3 Polarizability 31.887594 Å3
Polar Surface Area 137.64 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.11  LOG S -2.83 
Polar Surface Area 137.64 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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