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N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

ChemBase ID: 370431
Molecular Formular: C16H12FN5OS
Molecular Mass: 341.3627832
Monoisotopic Mass: 341.07465925
SMILES and InChIs

SMILES:
n1c(csc1CNc1c2c(onc2C)ncn1)c1ccc(cc1)F
Canonical SMILES:
Fc1ccc(cc1)c1csc(n1)CNc1ncnc2c1c(C)no2
InChI:
InChI=1S/C16H12FN5OS/c1-9-14-15(19-8-20-16(14)23-22-9)18-6-13-21-12(7-24-13)10-2-4-11(17)5-3-10/h2-5,7-8H,6H2,1H3,(H,18,19,20)
InChIKey:
PZGGCIOJJQQEBZ-UHFFFAOYSA-N

Cite this record

CBID:370431 http://www.chembase.cn/molecule-370431.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
IUPAC Traditional name
N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
Synonyms
N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-3-methylisoxazolo[5,4-d]pyrimidin-4-amine

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 14.875737  H Acceptors
H Donor LogD (pH = 5.5) 2.6269844 
LogD (pH = 7.4) 2.6313803  Log P 2.6314366 
Molar Refractivity 89.672 cm3 Polarizability 34.126102 Å3
Polar Surface Area 76.73 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.68  LOG S -4.44 
Polar Surface Area 76.73 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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