-
6-[3-oxo-2-(propan-2-yl)piperazin-1-yl]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
-
ChemBase ID:
866256
-
Molecular Formular:
C20H27N5O3
-
Molecular Mass:
385.46008
-
Monoisotopic Mass:
385.21138975
-
SMILES and InChIs
SMILES:
N1(C(C(=O)NCC1)C(C)C)c1ncc(C(=O)NCc2onc(c2)CCC)cc1
Canonical SMILES:
CCCc1noc(c1)CNC(=O)c1ccc(nc1)N1CCNC(=O)C1C(C)C
InChI:
InChI=1S/C20H27N5O3/c1-4-5-15-10-16(28-24-15)12-23-19(26)14-6-7-17(22-11-14)25-9-8-21-20(27)18(25)13(2)3/h6-7,10-11,13,18H,4-5,8-9,12H2,1-3H3,(H,21,27)(H,23,26)
InChIKey:
WWBRZBNHUGLWBQ-UHFFFAOYSA-N
-
Cite this record
CBID:866256 http://www.chembase.cn/molecule-866256.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
6-[3-oxo-2-(propan-2-yl)piperazin-1-yl]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
|
|
|
IUPAC Traditional name
|
6-(2-isopropyl-3-oxopiperazin-1-yl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
|
|
|
Synonyms
|
6-(2-isopropyl-3-oxo-1-piperazinyl)-N-[(3-propyl-5-isoxazolyl)methyl]nicotinamide
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
13.548464
|
H Acceptors
|
5
|
H Donor
|
2
|
LogD (pH = 5.5)
|
1.9310691
|
LogD (pH = 7.4)
|
1.9964312
|
Log P
|
1.9973367
|
Molar Refractivity
|
106.6938 cm3
|
Polarizability
|
39.68143 Å3
|
Polar Surface Area
|
100.36 Å2
|
Rotatable Bonds
|
7
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
5
|
H Donor
|
2
|
Log P
|
2.15
|
LOG S
|
-4.76
|
Polar Surface Area
|
100.36 Å2
|
Rotatable Bonds
|
4
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent