-
3-{5-[1-(propan-2-yl)piperidine-4-carbonyl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine
-
ChemBase ID:
370953
-
Molecular Formular:
C20H27N5O
-
Molecular Mass:
353.46128
-
Monoisotopic Mass:
353.22156051
-
SMILES and InChIs
SMILES:
N1(C(c2c(nc[nH]2)CC1)c1cnccc1)C(=O)C1CCN(CC1)C(C)C
Canonical SMILES:
O=C(N1CCc2c(C1c1cccnc1)[nH]cn2)C1CCN(CC1)C(C)C
InChI:
InChI=1S/C20H27N5O/c1-14(2)24-9-5-15(6-10-24)20(26)25-11-7-17-18(23-13-22-17)19(25)16-4-3-8-21-12-16/h3-4,8,12-15,19H,5-7,9-11H2,1-2H3,(H,22,23)
InChIKey:
DXCBQQOHFPNVMO-UHFFFAOYSA-N
-
Cite this record
CBID:370953 http://www.chembase.cn/molecule-370953.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
3-{5-[1-(propan-2-yl)piperidine-4-carbonyl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine
|
|
|
IUPAC Traditional name
|
3-[5-(1-isopropylpiperidine-4-carbonyl)-3H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyridine
|
|
|
Synonyms
|
5-[(1-isopropylpiperidin-4-yl)carbonyl]-4-pyridin-3-yl-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
12.11826
|
H Acceptors
|
4
|
H Donor
|
1
|
LogD (pH = 5.5)
|
-3.1341376
|
LogD (pH = 7.4)
|
-1.1079264
|
Log P
|
0.83935654
|
Molar Refractivity
|
101.4556 cm3
|
Polarizability
|
39.203655 Å3
|
Polar Surface Area
|
65.12 Å2
|
Rotatable Bonds
|
3
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
4
|
H Donor
|
1
|
Log P
|
-0.8
|
LOG S
|
-1.1
|
Polar Surface Area
|
65.12 Å2
|
Rotatable Bonds
|
3
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent