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N-(3-{[(4-fluorophenyl)methyl]sulfanyl}propyl)-5-methanesulfonyl-2-methylpyrimidin-4-amine

ChemBase ID: 510044
Molecular Formular: C16H20FN3O2S2
Molecular Mass: 369.4773032
Monoisotopic Mass: 369.09809712
SMILES and InChIs

SMILES:
S(=O)(=O)(c1c(nc(nc1)C)NCCCSCc1ccc(F)cc1)C
Canonical SMILES:
Fc1ccc(cc1)CSCCCNc1nc(C)ncc1S(=O)(=O)C
InChI:
InChI=1S/C16H20FN3O2S2/c1-12-19-10-15(24(2,21)22)16(20-12)18-8-3-9-23-11-13-4-6-14(17)7-5-13/h4-7,10H,3,8-9,11H2,1-2H3,(H,18,19,20)
InChIKey:
PAWZQAVNHJJQQA-UHFFFAOYSA-N

Cite this record

CBID:510044 http://www.chembase.cn/molecule-510044.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(3-{[(4-fluorophenyl)methyl]sulfanyl}propyl)-5-methanesulfonyl-2-methylpyrimidin-4-amine
IUPAC Traditional name
N-(3-{[(4-fluorophenyl)methyl]sulfanyl}propyl)-5-methanesulfonyl-2-methylpyrimidin-4-amine
Synonyms
N-{3-[(4-fluorobenzyl)thio]propyl}-2-methyl-5-(methylsulfonyl)pyrimidin-4-amine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 40462040 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)
Acid pKa 15.944446  H Acceptors
H Donor LogD (pH = 5.5) 2.3168569 
LogD (pH = 7.4) 2.317161  Log P 2.317165 
Molar Refractivity 98.5731 cm3 Polarizability 37.149677 Å3
Polar Surface Area 71.95 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.19  LOG S -4.85 
Polar Surface Area 71.95 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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