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7,7-dimethyl-2-(1,3-thiazol-2-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
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ChemBase ID:
322043
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Molecular Formular:
C12H14N4OS
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Molecular Mass:
262.33076
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Monoisotopic Mass:
262.08883209
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SMILES and InChIs
SMILES:
c12nc([nH]c1CC(CNC2=O)(C)C)c1nccs1
Canonical SMILES:
O=C1NCC(Cc2c1nc([nH]2)c1nccs1)(C)C
InChI:
InChI=1S/C12H14N4OS/c1-12(2)5-7-8(10(17)14-6-12)16-9(15-7)11-13-3-4-18-11/h3-4H,5-6H2,1-2H3,(H,14,17)(H,15,16)
InChIKey:
KBDHMERMCUZHOA-UHFFFAOYSA-N
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Cite this record
CBID:322043 http://www.chembase.cn/molecule-322043.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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7,7-dimethyl-2-(1,3-thiazol-2-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
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IUPAC Traditional name
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7,7-dimethyl-2-(1,3-thiazol-2-yl)-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
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Synonyms
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7,7-dimethyl-2-(1,3-thiazol-2-yl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-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)
Log P
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1.3675749
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Molar Refractivity
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89.7031 cm3
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Polarizability
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25.910696 Å3
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Polar Surface Area
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70.67 Å2
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Rotatable Bonds
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1
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Lipinski's Rule of Five
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true
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Acid pKa
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6.9901724
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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1.3554108
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LogD (pH = 7.4)
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0.93385386
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Log P
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1.81
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LOG S
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-3.23
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Polar Surface Area
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70.67 Å2
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Rotatable Bonds
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1
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H Acceptors
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3
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H Donor
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent