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3-[({2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1H-1,2,4-triazol-5-amine

ChemBase ID: 460253
Molecular Formular: C17H18N8
Molecular Mass: 334.37842
Monoisotopic Mass: 334.16544262
SMILES and InChIs

SMILES:
c12n(nc(c2C)C)c(cc(n1)c1ccccc1)NCc1nc([nH]n1)N
Canonical SMILES:
Nc1[nH]nc(n1)CNc1cc(nc2n1nc(c2C)C)c1ccccc1
InChI:
InChI=1S/C17H18N8/c1-10-11(2)24-25-15(19-9-14-21-17(18)23-22-14)8-13(20-16(10)25)12-6-4-3-5-7-12/h3-8,19H,9H2,1-2H3,(H3,18,21,22,23)
InChIKey:
PPKOGARMNYKXSV-UHFFFAOYSA-N

Cite this record

CBID:460253 http://www.chembase.cn/molecule-460253.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[({2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1H-1,2,4-triazol-5-amine
IUPAC Traditional name
5-[({2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-2H-1,2,4-triazol-3-amine
Synonyms
N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-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 8.367945  H Acceptors
H Donor LogD (pH = 5.5) 2.772078 
LogD (pH = 7.4) 2.7453253  Log P 2.788626 
Molar Refractivity 108.7761 cm3 Polarizability 36.485397 Å3
Polar Surface Area 109.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.9  LOG S -3.26 
Polar Surface Area 109.81 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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