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3-(4-fluoro-3-methylphenyl)-6-(4-methyl-1H-imidazole-2-carbonyl)-1-(pyridin-3-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
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ChemBase ID:
340263
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Molecular Formular:
C26H24FN5O2
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Molecular Mass:
457.4994632
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Monoisotopic Mass:
457.19140325
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SMILES and InChIs
SMILES:
n1(c(=O)c(cc2c1CCN(C(=O)c1nc(c[nH]1)C)C2)c1cc(c(cc1)F)C)Cc1cnccc1
Canonical SMILES:
Cc1c[nH]c(n1)C(=O)N1CCc2c(C1)cc(c(=O)n2Cc1cccnc1)c1ccc(c(c1)C)F
InChI:
InChI=1S/C26H24FN5O2/c1-16-10-19(5-6-22(16)27)21-11-20-15-31(26(34)24-29-12-17(2)30-24)9-7-23(20)32(25(21)33)14-18-4-3-8-28-13-18/h3-6,8,10-13H,7,9,14-15H2,1-2H3,(H,29,30)
InChIKey:
UMZSDKDWSTXJIS-UHFFFAOYSA-N
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Cite this record
CBID:340263 http://www.chembase.cn/molecule-340263.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-(4-fluoro-3-methylphenyl)-6-(4-methyl-1H-imidazole-2-carbonyl)-1-(pyridin-3-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
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IUPAC Traditional name
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3-(4-fluoro-3-methylphenyl)-6-(4-methyl-1H-imidazole-2-carbonyl)-1-(pyridin-3-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
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Synonyms
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3-(4-fluoro-3-methylphenyl)-6-[(4-methyl-1H-imidazol-2-yl)carbonyl]-1-(3-pyridinylmethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(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)
Acid pKa
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11.234663
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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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1.8744395
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LogD (pH = 7.4)
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1.9470127
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Log P
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1.9480997
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Molar Refractivity
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128.823 cm3
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Polarizability
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47.38628 Å3
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Polar Surface Area
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82.19 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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2.42
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LOG S
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-6.12
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Polar Surface Area
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83.88 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