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5-[(methylsulfanyl)methyl]-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)furan-2-carboxamide
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ChemBase ID:
350058
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Molecular Formular:
C15H19N3O2S2
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Molecular Mass:
337.46026
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Monoisotopic Mass:
337.09186886
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SMILES and InChIs
SMILES:
c12=NCCCn1c(cs2)CCNC(=O)c1oc(cc1)CSC
Canonical SMILES:
CSCc1ccc(o1)C(=O)NCCc1csc2=NCCCn12
InChI:
InChI=1S/C15H19N3O2S2/c1-21-10-12-3-4-13(20-12)14(19)16-7-5-11-9-22-15-17-6-2-8-18(11)15/h3-4,9H,2,5-8,10H2,1H3,(H,16,19)
InChIKey:
AEBJKKBXFBJWPH-UHFFFAOYSA-N
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Cite this record
CBID:350058 http://www.chembase.cn/molecule-350058.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-[(methylsulfanyl)methyl]-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)furan-2-carboxamide
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IUPAC Traditional name
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5-[(methylsulfanyl)methyl]-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)furan-2-carboxamide
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Synonyms
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N-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-5-[(methylthio)methyl]-2-furamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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13.926308
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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-0.44081625
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LogD (pH = 7.4)
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0.8103441
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Log P
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0.9265554
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Molar Refractivity
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93.9943 cm3
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Polarizability
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34.78632 Å3
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Polar Surface Area
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57.84 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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1
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Log P
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2.12
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LOG S
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-3.48
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Polar Surface Area
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57.84 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent