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N-{[3-methyl-7-(2,4,5-trifluorobenzoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide
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ChemBase ID:
370364
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Molecular Formular:
C25H22F3N3O2S
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Molecular Mass:
485.5212896
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Monoisotopic Mass:
485.13848262
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SMILES and InChIs
SMILES:
c1(C(=O)N2Cc3c(c(CNC(=O)c4c(SC)cccc4)c(nc3)C)CC2)c(cc(c(c1)F)F)F
Canonical SMILES:
CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1cc(F)c(cc1F)F
InChI:
InChI=1S/C25H22F3N3O2S/c1-14-19(12-30-24(32)17-5-3-4-6-23(17)34-2)16-7-8-31(13-15(16)11-29-14)25(33)18-9-21(27)22(28)10-20(18)26/h3-6,9-11H,7-8,12-13H2,1-2H3,(H,30,32)
InChIKey:
DWGFRWFLPNRKDX-UHFFFAOYSA-N
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Cite this record
CBID:370364 http://www.chembase.cn/molecule-370364.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-{[3-methyl-7-(2,4,5-trifluorobenzoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide
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IUPAC Traditional name
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N-{[3-methyl-7-(2,4,5-trifluorobenzoyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide
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Synonyms
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2-(methylthio)-N-{[3-methyl-7-(2,4,5-trifluorobenzoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}benzamide
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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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14.358018
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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3.633615
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LogD (pH = 7.4)
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3.801737
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Log P
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3.80441
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Molar Refractivity
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127.2824 cm3
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Polarizability
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46.657272 Å3
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Polar Surface Area
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62.3 Å2
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Rotatable Bonds
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5
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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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1
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Log P
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3.11
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LOG S
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-7.43
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Polar Surface Area
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62.3 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