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6-methyl-3-[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one
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ChemBase ID:
321429
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Molecular Formular:
C12H13N5OS
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Molecular Mass:
275.32952
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Monoisotopic Mass:
275.08408106
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SMILES and InChIs
SMILES:
c12c(ncn(c1=O)C(c1nnc([nH]1)C)C)sc(c2)C
Canonical SMILES:
Cc1nnc([nH]1)C(n1cnc2c(c1=O)cc(s2)C)C
InChI:
InChI=1S/C12H13N5OS/c1-6-4-9-11(19-6)13-5-17(12(9)18)7(2)10-14-8(3)15-16-10/h4-5,7H,1-3H3,(H,14,15,16)
InChIKey:
ZHWNALYUZYWSDZ-UHFFFAOYSA-N
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Cite this record
CBID:321429 http://www.chembase.cn/molecule-321429.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-methyl-3-[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one
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IUPAC Traditional name
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6-methyl-3-[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
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Synonyms
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6-methyl-3-[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]thieno[2,3-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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10.240415
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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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0.9503535
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LogD (pH = 7.4)
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0.9507006
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Log P
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0.9512634
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Molar Refractivity
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75.1633 cm3
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Polarizability
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26.487011 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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2
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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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0.2
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LOG S
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-2.69
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Polar Surface Area
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76.46 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent