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2-{[4-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}ethan-1-ol

ChemBase ID: 370610
Molecular Formular: C16H17N3O2
Molecular Mass: 283.32508
Monoisotopic Mass: 283.1320768
SMILES and InChIs

SMILES:
c1(c2c(nc(c1)NCCO)[nH]cc2)c1c(OC)cccc1
Canonical SMILES:
OCCNc1cc(c2ccccc2OC)c2c(n1)[nH]cc2
InChI:
InChI=1S/C16H17N3O2/c1-21-14-5-3-2-4-11(14)13-10-15(17-8-9-20)19-16-12(13)6-7-18-16/h2-7,10,20H,8-9H2,1H3,(H2,17,18,19)
InChIKey:
JRAARRGAWAGWQP-UHFFFAOYSA-N

Cite this record

CBID:370610 http://www.chembase.cn/molecule-370610.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[4-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}ethan-1-ol
IUPAC Traditional name
2-{[4-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}ethanol
Synonyms
2-{[4-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}ethanol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

供应商提供(Chembridge) JChem
LOG S -3.05  Polar Surface Area 70.17 Å2
Rotatable Bonds H Acceptors
H Donor Log P 2.09 
Molar Refractivity 83.3392 cm3 Polarizability 32.904957 Å3
Polar Surface Area 70.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 14.9102745 
H Acceptors H Donor
LogD (pH = 5.5) 1.6969924  LogD (pH = 7.4) 2.0802388 
Log P 2.0884852 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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