-
5,6-dimethyl-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
-
ChemBase ID:
460227
-
Molecular Formular:
C18H20N4O2
-
Molecular Mass:
324.377
-
Monoisotopic Mass:
324.1586259
-
SMILES and InChIs
SMILES:
c1(c(=O)[nH]c(c(c1)C)C)C(=O)NC(c1nc2c([nH]1)ccc(c2)C)C
Canonical SMILES:
Cc1ccc2c(c1)nc([nH]2)C(NC(=O)c1cc(C)c([nH]c1=O)C)C
InChI:
InChI=1S/C18H20N4O2/c1-9-5-6-14-15(7-9)22-16(21-14)12(4)20-18(24)13-8-10(2)11(3)19-17(13)23/h5-8,12H,1-4H3,(H,19,23)(H,20,24)(H,21,22)
InChIKey:
KODQBJGGMPXIMX-UHFFFAOYSA-N
-
Cite this record
CBID:460227 http://www.chembase.cn/molecule-460227.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
5,6-dimethyl-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
|
|
|
IUPAC Traditional name
|
5,6-dimethyl-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
|
|
|
Synonyms
|
5,6-dimethyl-N-[1-(5-methyl-1H-benzimidazol-2-yl)ethyl]-2-oxo-1,2-dihydro-3-pyridinecarboxamide
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
10.915272
|
H Acceptors
|
3
|
H Donor
|
3
|
LogD (pH = 5.5)
|
1.3880752
|
LogD (pH = 7.4)
|
1.6280091
|
Log P
|
1.6323558
|
Molar Refractivity
|
93.3248 cm3
|
Polarizability
|
36.02446 Å3
|
Polar Surface Area
|
86.88 Å2
|
Rotatable Bonds
|
3
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
3
|
H Donor
|
3
|
Log P
|
1.61
|
LOG S
|
-2.94
|
Polar Surface Area
|
90.64 Å2
|
Rotatable Bonds
|
3
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent