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{4-[({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]phenyl}methanol

ChemBase ID: 340041
Molecular Formular: C16H18N4O
Molecular Mass: 282.34032
Monoisotopic Mass: 282.14806122
SMILES and InChIs

SMILES:
n12c(nc(cc1NCc1ccc(cc1)CO)CC)ccn2
Canonical SMILES:
CCc1cc(NCc2ccc(cc2)CO)n2c(n1)ccn2
InChI:
InChI=1S/C16H18N4O/c1-2-14-9-16(20-15(19-14)7-8-18-20)17-10-12-3-5-13(11-21)6-4-12/h3-9,17,21H,2,10-11H2,1H3
InChIKey:
MPTMWYYMBAWOFG-UHFFFAOYSA-N

Cite this record

CBID:340041 http://www.chembase.cn/molecule-340041.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{4-[({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]phenyl}methanol
IUPAC Traditional name
{4-[({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]phenyl}methanol
Synonyms
(4-{[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl}phenyl)methanol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13816473 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 15.004886  H Acceptors
H Donor LogD (pH = 5.5) 2.0040236 
LogD (pH = 7.4) 2.0040705  Log P 2.0040712 
Molar Refractivity 93.8676 cm3 Polarizability 31.012098 Å3
Polar Surface Area 62.45 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.01  LOG S -2.98 
Polar Surface Area 62.45 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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