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2-(4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}piperazin-1-yl)-4,6-dimethylpyridine-3-carbonitrile

ChemBase ID: 340189
Molecular Formular: C19H24N6S
Molecular Mass: 368.49906
Monoisotopic Mass: 368.1783158
SMILES and InChIs

SMILES:
c1(c(c(cc(n1)C)C)C#N)N1CCN(Cc2cnc(nc2)SCC)CC1
Canonical SMILES:
CCSc1ncc(cn1)CN1CCN(CC1)c1nc(C)cc(c1C#N)C
InChI:
InChI=1S/C19H24N6S/c1-4-26-19-21-11-16(12-22-19)13-24-5-7-25(8-6-24)18-17(10-20)14(2)9-15(3)23-18/h9,11-12H,4-8,13H2,1-3H3
InChIKey:
MIJBCHSIASDJEX-UHFFFAOYSA-N

Cite this record

CBID:340189 http://www.chembase.cn/molecule-340189.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}piperazin-1-yl)-4,6-dimethylpyridine-3-carbonitrile
IUPAC Traditional name
2-(4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}piperazin-1-yl)-4,6-dimethylpyridine-3-carbonitrile
Synonyms
2-(4-{[2-(ethylthio)pyrimidin-5-yl]methyl}piperazin-1-yl)-4,6-dimethylnicotinonitrile

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)
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
LogD (pH = 5.5) 2.562921  LogD (pH = 7.4) 3.151089 
Log P 3.167078  Molar Refractivity 108.8272 cm3
Polarizability 40.497715 Å3 Polar Surface Area 68.94 Å2
Rotatable Bonds H Acceptors
H Donor Log P 2.41 
LOG S -3.2  Polar Surface Area 68.94 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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