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N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

ChemBase ID: 321019
Molecular Formular: C15H21N7O
Molecular Mass: 315.37354
Monoisotopic Mass: 315.18075833
SMILES and InChIs

SMILES:
c12c(c(nc(n1)COC)NC(c1c([nH]nc1C)C)C)cnn2C
Canonical SMILES:
COCc1nc(NC(c2c(C)n[nH]c2C)C)c2c(n1)n(C)nc2
InChI:
InChI=1S/C15H21N7O/c1-8(13-9(2)20-21-10(13)3)17-14-11-6-16-22(4)15(11)19-12(18-14)7-23-5/h6,8H,7H2,1-5H3,(H,20,21)(H,17,18,19)
InChIKey:
OUOFIHFEQPIXHI-UHFFFAOYSA-N

Cite this record

CBID:321019 http://www.chembase.cn/molecule-321019.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
IUPAC Traditional name
N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
Synonyms
N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11086680 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 15.001947  H Acceptors
H Donor LogD (pH = 5.5) 1.0970685 
LogD (pH = 7.4) 1.1007466  Log P 1.1007936 
Molar Refractivity 101.9511 cm3 Polarizability 33.087532 Å3
Polar Surface Area 93.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.05  LOG S -2.4 
Polar Surface Area 93.54 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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