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7-methyl-3-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-3H,4H-thieno[3,2-d]pyrimidin-4-one
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ChemBase ID:
470442
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Molecular Formular:
C11H11N5OS2
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Molecular Mass:
293.36794
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Monoisotopic Mass:
293.040502
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SMILES and InChIs
SMILES:
c12c(ncn(c1=O)CCSc1[nH]nnc1)c(cs2)C
Canonical SMILES:
Cc1csc2c1ncn(c2=O)CCSc1cnn[nH]1
InChI:
InChI=1S/C11H11N5OS2/c1-7-5-19-10-9(7)12-6-16(11(10)17)2-3-18-8-4-13-15-14-8/h4-6H,2-3H2,1H3,(H,13,14,15)
InChIKey:
CQIPEXKIKPDLHL-UHFFFAOYSA-N
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Cite this record
CBID:470442 http://www.chembase.cn/molecule-470442.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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7-methyl-3-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-3H,4H-thieno[3,2-d]pyrimidin-4-one
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IUPAC Traditional name
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7-methyl-3-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]thieno[3,2-d]pyrimidin-4-one
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Synonyms
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7-methyl-3-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]thieno[3,2-d]pyrimidin-4(3H)-one
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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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7.5637465
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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1.5536413
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LogD (pH = 7.4)
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1.3379629
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Log P
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1.5575724
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Molar Refractivity
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78.076 cm3
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Polarizability
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27.783545 Å3
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Polar Surface Area
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74.24 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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1
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Log P
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1.2
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LOG S
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-2.36
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Polar Surface Area
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76.46 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent