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4-methyl-6-(4-{[4-(methylsulfanyl)phenyl]methyl}piperazin-1-yl)pyrimidin-2-amine

ChemBase ID: 323377
Molecular Formular: C17H23N5S
Molecular Mass: 329.46302
Monoisotopic Mass: 329.16741676
SMILES and InChIs

SMILES:
n1c(N2CCN(Cc3ccc(SC)cc3)CC2)cc(nc1N)C
Canonical SMILES:
CSc1ccc(cc1)CN1CCN(CC1)c1cc(C)nc(n1)N
InChI:
InChI=1S/C17H23N5S/c1-13-11-16(20-17(18)19-13)22-9-7-21(8-10-22)12-14-3-5-15(23-2)6-4-14/h3-6,11H,7-10,12H2,1-2H3,(H2,18,19,20)
InChIKey:
WREQVCDWOQUWHT-UHFFFAOYSA-N

Cite this record

CBID:323377 http://www.chembase.cn/molecule-323377.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-6-(4-{[4-(methylsulfanyl)phenyl]methyl}piperazin-1-yl)pyrimidin-2-amine
IUPAC Traditional name
4-methyl-6-(4-{[4-(methylsulfanyl)phenyl]methyl}piperazin-1-yl)pyrimidin-2-amine
Synonyms
4-methyl-6-{4-[4-(methylthio)benzyl]piperazin-1-yl}pyrimidin-2-amine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11427170 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 17.019035  H Acceptors
H Donor LogD (pH = 5.5) -0.46593514 
LogD (pH = 7.4) 2.0761828  Log P 2.933277 
Molar Refractivity 100.1239 cm3 Polarizability 37.059814 Å3
Polar Surface Area 58.28 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.61  LOG S -2.82 
Polar Surface Area 58.28 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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