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[1-({[2-(propylsulfanyl)pyrimidin-5-yl]methyl}amino)cyclopentyl]methanol

ChemBase ID: 340998
Molecular Formular: C14H23N3OS
Molecular Mass: 281.41692
Monoisotopic Mass: 281.15618337
SMILES and InChIs

SMILES:
c1(ncc(cn1)CNC1(CO)CCCC1)SCCC
Canonical SMILES:
CCCSc1ncc(cn1)CNC1(CO)CCCC1
InChI:
InChI=1S/C14H23N3OS/c1-2-7-19-13-15-8-12(9-16-13)10-17-14(11-18)5-3-4-6-14/h8-9,17-18H,2-7,10-11H2,1H3
InChIKey:
KJSZLLJEEMPBDX-UHFFFAOYSA-N

Cite this record

CBID:340998 http://www.chembase.cn/molecule-340998.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[1-({[2-(propylsulfanyl)pyrimidin-5-yl]methyl}amino)cyclopentyl]methanol
IUPAC Traditional name
[1-({[2-(propylsulfanyl)pyrimidin-5-yl]methyl}amino)cyclopentyl]methanol
Synonyms
[1-({[2-(propylthio)pyrimidin-5-yl]methyl}amino)cyclopentyl]methanol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13957107 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 14.777322  H Acceptors
H Donor LogD (pH = 5.5) -0.6944508 
LogD (pH = 7.4) 0.8596162  Log P 2.2790084 
Molar Refractivity 80.5921 cm3 Polarizability 31.443085 Å3
Polar Surface Area 58.04 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.19  LOG S -2.11 
Polar Surface Area 58.04 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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