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1-(2-propoxyethyl)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazine

ChemBase ID: 370899
Molecular Formular: C15H23N5O
Molecular Mass: 289.37602
Monoisotopic Mass: 289.19026038
SMILES and InChIs

SMILES:
c1(c2c(ncn1)[nH]cc2)N1CCN(CC1)CCOCCC
Canonical SMILES:
CCCOCCN1CCN(CC1)c1ncnc2c1cc[nH]2
InChI:
InChI=1S/C15H23N5O/c1-2-10-21-11-9-19-5-7-20(8-6-19)15-13-3-4-16-14(13)17-12-18-15/h3-4,12H,2,5-11H2,1H3,(H,16,17,18)
InChIKey:
WDLQIOQGRMAMEE-UHFFFAOYSA-N

Cite this record

CBID:370899 http://www.chembase.cn/molecule-370899.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-propoxyethyl)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazine
IUPAC Traditional name
1-(2-propoxyethyl)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazine
Synonyms
4-[4-(2-propoxyethyl)piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine

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 13.561629  H Acceptors
H Donor LogD (pH = 5.5) -0.70830363 
LogD (pH = 7.4) 1.5149206  Log P 1.8979353 
Molar Refractivity 84.8697 cm3 Polarizability 32.28251 Å3
Polar Surface Area 57.28 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.63  LOG S -1.7 
Polar Surface Area 57.28 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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