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4-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide

ChemBase ID: 341645
Molecular Formular: C15H26N6OS
Molecular Mass: 338.47154
Monoisotopic Mass: 338.18888048
SMILES and InChIs

SMILES:
n1c(N2CCN(C(=O)N(C)C)CC2)cc(nc1SCCCC)N
Canonical SMILES:
CCCCSc1nc(cc(n1)N)N1CCN(CC1)C(=O)N(C)C
InChI:
InChI=1S/C15H26N6OS/c1-4-5-10-23-14-17-12(16)11-13(18-14)20-6-8-21(9-7-20)15(22)19(2)3/h11H,4-10H2,1-3H3,(H2,16,17,18)
InChIKey:
DUSFGGGFQAJJOC-UHFFFAOYSA-N

Cite this record

CBID:341645 http://www.chembase.cn/molecule-341645.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide
IUPAC Traditional name
4-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide
Synonyms
4-[6-amino-2-(butylthio)pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 14048311 external link Add to cart
Data Source Data ID Price
ChemBridge
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 0.53659135  LogD (pH = 7.4) 1.8797086 
Log P 2.2327132  Molar Refractivity 97.8974 cm3
Polarizability 35.781273 Å3 Polar Surface Area 78.59 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.66  LOG S -3.94 
Polar Surface Area 78.59 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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