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5-acetyl-N-{[3-methyl-7-(4-methylbenzoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}thiophene-3-carboxamide
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ChemBase ID:
323804
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Molecular Formular:
C25H25N3O3S
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Molecular Mass:
447.5493
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Monoisotopic Mass:
447.16166268
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SMILES and InChIs
SMILES:
c1(cc(sc1)C(=O)C)C(=O)NCc1c2c(CN(C(=O)c3ccc(cc3)C)CC2)cnc1C
Canonical SMILES:
Cc1ccc(cc1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1csc(c1)C(=O)C)C
InChI:
InChI=1S/C25H25N3O3S/c1-15-4-6-18(7-5-15)25(31)28-9-8-21-20(13-28)11-26-16(2)22(21)12-27-24(30)19-10-23(17(3)29)32-14-19/h4-7,10-11,14H,8-9,12-13H2,1-3H3,(H,27,30)
InChIKey:
PWCIPMZTHFFUDG-UHFFFAOYSA-N
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Cite this record
CBID:323804 http://www.chembase.cn/molecule-323804.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-acetyl-N-{[3-methyl-7-(4-methylbenzoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}thiophene-3-carboxamide
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IUPAC Traditional name
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5-acetyl-N-{[3-methyl-7-(4-methylbenzoyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}thiophene-3-carboxamide
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Synonyms
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5-acetyl-N-{[3-methyl-7-(4-methylbenzoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-thiophenecarboxamide
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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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14.28047
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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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2.561242
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LogD (pH = 7.4)
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2.7293644
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Log P
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2.7320373
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Molar Refractivity
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126.2082 cm3
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Polarizability
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46.870598 Å3
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Polar Surface Area
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79.37 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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4
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H Donor
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1
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Log P
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2.85
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LOG S
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-6.43
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Polar Surface Area
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79.37 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent