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2-[1-(cyclopropylmethyl)-4-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]ethan-1-ol

ChemBase ID: 322515
Molecular Formular: C21H27N7O
Molecular Mass: 393.48538
Monoisotopic Mass: 393.22770852
SMILES and InChIs

SMILES:
c1(c2c(nc(n1)c1ccncc1)n(nc2)C)N1CC(N(CC2CC2)CC1)CCO
Canonical SMILES:
OCCC1CN(CCN1CC1CC1)c1nc(nc2c1cnn2C)c1ccncc1
InChI:
InChI=1S/C21H27N7O/c1-26-20-18(12-23-26)21(25-19(24-20)16-4-7-22-8-5-16)28-10-9-27(13-15-2-3-15)17(14-28)6-11-29/h4-5,7-8,12,15,17,29H,2-3,6,9-11,13-14H2,1H3
InChIKey:
DABLTADEAWNEDL-UHFFFAOYSA-N

Cite this record

CBID:322515 http://www.chembase.cn/molecule-322515.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[1-(cyclopropylmethyl)-4-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]ethan-1-ol
IUPAC Traditional name
2-[1-(cyclopropylmethyl)-4-[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]ethanol
Synonyms
2-{1-(cyclopropylmethyl)-4-[1-methyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-2-piperazinyl}ethanol

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 15.92174  H Acceptors
H Donor LogD (pH = 5.5) -1.1967052 
LogD (pH = 7.4) 0.568455  Log P 1.8076212 
Molar Refractivity 134.7223 cm3 Polarizability 43.57275 Å3
Polar Surface Area 83.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.45  LOG S -1.45 
Polar Surface Area 83.2 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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