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3-(4-{[2-(propylamino)pyrimidin-5-yl]methyl}piperazin-1-yl)pyrazine-2-carbonitrile

ChemBase ID: 470160
Molecular Formular: C17H22N8
Molecular Mass: 338.41018
Monoisotopic Mass: 338.19674274
SMILES and InChIs

SMILES:
c1(N2CCN(Cc3cnc(nc3)NCCC)CC2)c(C#N)nccn1
Canonical SMILES:
CCCNc1ncc(cn1)CN1CCN(CC1)c1nccnc1C#N
InChI:
InChI=1S/C17H22N8/c1-2-3-21-17-22-11-14(12-23-17)13-24-6-8-25(9-7-24)16-15(10-18)19-4-5-20-16/h4-5,11-12H,2-3,6-9,13H2,1H3,(H,21,22,23)
InChIKey:
GNTMCOJHMXDOCX-UHFFFAOYSA-N

Cite this record

CBID:470160 http://www.chembase.cn/molecule-470160.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-{[2-(propylamino)pyrimidin-5-yl]methyl}piperazin-1-yl)pyrazine-2-carbonitrile
IUPAC Traditional name
3-(4-{[2-(propylamino)pyrimidin-5-yl]methyl}piperazin-1-yl)pyrazine-2-carbonitrile
Synonyms
3-(4-{[2-(propylamino)pyrimidin-5-yl]methyl}piperazin-1-yl)pyrazine-2-carbonitrile

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 33908457 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 15.871958  H Acceptors
H Donor LogD (pH = 5.5) 0.42897466 
LogD (pH = 7.4) 1.1378843  Log P 1.1613257 
Molar Refractivity 98.5753 cm3 Polarizability 35.99646 Å3
Polar Surface Area 93.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.73  LOG S -1.54 
Polar Surface Area 93.86 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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