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2-(dimethylamino)-2-(3-fluorophenyl)-1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}ethan-1-one
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ChemBase ID:
341566
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Molecular Formular:
C16H19FN4O
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Molecular Mass:
302.3466632
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Monoisotopic Mass:
302.15428947
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SMILES and InChIs
SMILES:
N1(C(=O)C(c2cc(F)ccc2)N(C)C)Cc2n(cnc2)CC1
Canonical SMILES:
CN(C(C(=O)N1CCn2c(C1)cnc2)c1cccc(c1)F)C
InChI:
InChI=1S/C16H19FN4O/c1-19(2)15(12-4-3-5-13(17)8-12)16(22)20-6-7-21-11-18-9-14(21)10-20/h3-5,8-9,11,15H,6-7,10H2,1-2H3
InChIKey:
UFOCJERMWOXOGO-UHFFFAOYSA-N
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Cite this record
CBID:341566 http://www.chembase.cn/molecule-341566.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(dimethylamino)-2-(3-fluorophenyl)-1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}ethan-1-one
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IUPAC Traditional name
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2-(dimethylamino)-2-(3-fluorophenyl)-1-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-yl}ethanone
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Synonyms
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2-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-yl)-1-(3-fluorophenyl)-N,N-dimethyl-2-oxoethanamine
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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)
H Acceptors
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3
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H Donor
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0
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LogD (pH = 5.5)
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-0.9715222
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LogD (pH = 7.4)
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0.80138874
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Log P
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0.965849
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Molar Refractivity
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82.6352 cm3
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Polarizability
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31.29759 Å3
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Polar Surface Area
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41.37 Å2
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Rotatable Bonds
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3
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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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0
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Log P
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1.05
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LOG S
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-2.3
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Polar Surface Area
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41.37 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent