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1-methyl-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

ChemBase ID: 321659
Molecular Formular: C20H23N7
Molecular Mass: 361.44352
Monoisotopic Mass: 361.20149377
SMILES and InChIs

SMILES:
c12c(c(nc(n1)CCc1ccccc1)NC(c1cn(nc1)C)C)cnn2C
Canonical SMILES:
Cn1ncc(c1)C(Nc1nc(CCc2ccccc2)nc2c1cnn2C)C
InChI:
InChI=1S/C20H23N7/c1-14(16-11-21-26(2)13-16)23-19-17-12-22-27(3)20(17)25-18(24-19)10-9-15-7-5-4-6-8-15/h4-8,11-14H,9-10H2,1-3H3,(H,23,24,25)
InChIKey:
NONMNFDSDUBYAM-UHFFFAOYSA-N

Cite this record

CBID:321659 http://www.chembase.cn/molecule-321659.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
IUPAC Traditional name
1-methyl-N-[1-(1-methylpyrazol-4-yl)ethyl]-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
Synonyms
1-methyl-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11179824 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 16.97673  H Acceptors
H Donor LogD (pH = 5.5) 3.098901 
LogD (pH = 7.4) 3.2330422  Log P 3.235054 
Molar Refractivity 130.2954 cm3 Polarizability 40.054737 Å3
Polar Surface Area 73.45 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.33  LOG S -3.83 
Polar Surface Area 73.45 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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