-
3-[4-(1H-imidazol-1-yl)phenyl]-1-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}urea
-
ChemBase ID:
470314
-
Molecular Formular:
C20H23N7O
-
Molecular Mass:
377.44292
-
Monoisotopic Mass:
377.19640839
-
SMILES and InChIs
SMILES:
N1(c2ncccn2)CC(CNC(=O)Nc2ccc(n3cncc3)cc2)CCC1
Canonical SMILES:
O=C(Nc1ccc(cc1)n1cncc1)NCC1CCCN(C1)c1ncccn1
InChI:
InChI=1S/C20H23N7O/c28-20(25-17-4-6-18(7-5-17)27-12-10-21-15-27)24-13-16-3-1-11-26(14-16)19-22-8-2-9-23-19/h2,4-10,12,15-16H,1,3,11,13-14H2,(H2,24,25,28)
InChIKey:
RREVEDUBWHSGDY-UHFFFAOYSA-N
-
Cite this record
CBID:470314 http://www.chembase.cn/molecule-470314.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
3-[4-(1H-imidazol-1-yl)phenyl]-1-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}urea
|
|
|
IUPAC Traditional name
|
3-[4-(imidazol-1-yl)phenyl]-1-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}urea
|
|
|
Synonyms
|
N-[4-(1H-imidazol-1-yl)phenyl]-N'-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]urea
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
14.953908
|
H Acceptors
|
5
|
H Donor
|
2
|
LogD (pH = 5.5)
|
1.5620384
|
LogD (pH = 7.4)
|
2.0070343
|
Log P
|
2.0396106
|
Molar Refractivity
|
119.7219 cm3
|
Polarizability
|
40.850952 Å3
|
Polar Surface Area
|
87.97 Å2
|
Rotatable Bonds
|
5
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
4
|
H Donor
|
2
|
Log P
|
2.45
|
LOG S
|
-4.04
|
Polar Surface Area
|
87.97 Å2
|
Rotatable Bonds
|
5
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent