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

ChemBase ID: 320293
Molecular Formular: C12H14N6OS2
Molecular Mass: 322.40916
Monoisotopic Mass: 322.0670511
SMILES and InChIs

SMILES:
s1c(nnc1C)SCCCNc1c2c(onc2C)ncn1
Canonical SMILES:
Cc1nnc(s1)SCCCNc1ncnc2c1c(C)no2
InChI:
InChI=1S/C12H14N6OS2/c1-7-9-10(14-6-15-11(9)19-18-7)13-4-3-5-20-12-17-16-8(2)21-12/h6H,3-5H2,1-2H3,(H,13,14,15)
InChIKey:
LCBRZQFLRHXYNS-UHFFFAOYSA-N

Cite this record

CBID:320293 http://www.chembase.cn/molecule-320293.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
IUPAC Traditional name
3-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
Synonyms
3-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}isoxazolo[5,4-d]pyrimidin-4-amine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 10987250 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 17.7004  H Acceptors
H Donor LogD (pH = 5.5) 0.9628032 
LogD (pH = 7.4) 0.9676451  Log P 0.9677072 
Molar Refractivity 86.5511 cm3 Polarizability 31.247911 Å3
Polar Surface Area 89.62 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.91  LOG S -3.09 
Polar Surface Area 89.62 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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