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1-(butan-2-yl)-N3-[(5-chlorothiophen-2-yl)methyl]-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide
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ChemBase ID:
341249
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Molecular Formular:
C19H22ClN3O3S
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Molecular Mass:
407.91428
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Monoisotopic Mass:
407.10704026
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SMILES and InChIs
SMILES:
c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCC=C)C(=O)NCc1sc(cc1)Cl
Canonical SMILES:
C=CCNC(=O)c1cn(cc(c1=O)C(=O)NCc1ccc(s1)Cl)C(CC)C
InChI:
InChI=1S/C19H22ClN3O3S/c1-4-8-21-18(25)14-10-23(12(3)5-2)11-15(17(14)24)19(26)22-9-13-6-7-16(20)27-13/h4,6-7,10-12H,1,5,8-9H2,2-3H3,(H,21,25)(H,22,26)
InChIKey:
PZZYYZPNVQFJSS-UHFFFAOYSA-N
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Cite this record
CBID:341249 http://www.chembase.cn/molecule-341249.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(butan-2-yl)-N3-[(5-chlorothiophen-2-yl)methyl]-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide
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IUPAC Traditional name
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N3-[(5-chlorothiophen-2-yl)methyl]-4-oxo-N5-(prop-2-en-1-yl)-1-(sec-butyl)pyridine-3,5-dicarboxamide
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Synonyms
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N-allyl-1-sec-butyl-N'-[(5-chloro-2-thienyl)methyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide
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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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13.258748
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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3.0993028
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LogD (pH = 7.4)
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3.0993025
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Log P
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3.099303
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Molar Refractivity
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106.8188 cm3
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Polarizability
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40.763172 Å3
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Polar Surface Area
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78.51 Å2
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Rotatable Bonds
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8
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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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2
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Log P
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1.84
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LOG S
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-6.67
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Polar Surface Area
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80.2 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent