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N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-{methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}pyridine-3-carboxamide
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ChemBase ID:
321720
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Molecular Formular:
C17H20N6O2S
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Molecular Mass:
372.4447
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Monoisotopic Mass:
372.13684491
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SMILES and InChIs
SMILES:
c1(nonc1C)CN(c1ncc(C(=O)NCc2nc(cs2)CC)cc1)C
Canonical SMILES:
CCc1csc(n1)CNC(=O)c1ccc(nc1)N(Cc1nonc1C)C
InChI:
InChI=1S/C17H20N6O2S/c1-4-13-10-26-16(20-13)8-19-17(24)12-5-6-15(18-7-12)23(3)9-14-11(2)21-25-22-14/h5-7,10H,4,8-9H2,1-3H3,(H,19,24)
InChIKey:
JFSJXFUDTKDSBB-UHFFFAOYSA-N
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Cite this record
CBID:321720 http://www.chembase.cn/molecule-321720.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-{methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}pyridine-3-carboxamide
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IUPAC Traditional name
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N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-{methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}pyridine-3-carboxamide
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Synonyms
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N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-{methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}nicotinamide
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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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14.302058
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H Acceptors
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6
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H Donor
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1
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LogD (pH = 5.5)
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1.2630277
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LogD (pH = 7.4)
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1.345719
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Log P
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1.34689
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Molar Refractivity
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100.0372 cm3
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Polarizability
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36.464924 Å3
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Polar Surface Area
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97.04 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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1
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Log P
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2.4
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LOG S
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-4.98
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Polar Surface Area
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97.04 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent