-
N-[(7-chloro-4-{[(4-fluorophenyl)methyl]amino}quinazolin-2-yl)methyl]cyclohex-3-ene-1-carboxamide
-
ChemBase ID:
370077
-
Molecular Formular:
C23H22ClFN4O
-
Molecular Mass:
424.8983832
-
Monoisotopic Mass:
424.14661724
-
SMILES and InChIs
SMILES:
c1(nc(nc2c1ccc(c2)Cl)CNC(=O)C1CC=CCC1)NCc1ccc(F)cc1
Canonical SMILES:
O=C(C1CCC=CC1)NCc1nc(NCc2ccc(cc2)F)c2c(n1)cc(cc2)Cl
InChI:
InChI=1S/C23H22ClFN4O/c24-17-8-11-19-20(12-17)28-21(14-27-23(30)16-4-2-1-3-5-16)29-22(19)26-13-15-6-9-18(25)10-7-15/h1-2,6-12,16H,3-5,13-14H2,(H,27,30)(H,26,28,29)
InChIKey:
AALXAYFYFIZEIO-UHFFFAOYSA-N
-
Cite this record
CBID:370077 http://www.chembase.cn/molecule-370077.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
N-[(7-chloro-4-{[(4-fluorophenyl)methyl]amino}quinazolin-2-yl)methyl]cyclohex-3-ene-1-carboxamide
|
|
|
IUPAC Traditional name
|
N-[(7-chloro-4-{[(4-fluorophenyl)methyl]amino}quinazolin-2-yl)methyl]cyclohex-3-ene-1-carboxamide
|
|
|
Synonyms
|
N-({7-chloro-4-[(4-fluorobenzyl)amino]-2-quinazolinyl}methyl)-3-cyclohexene-1-carboxamide
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
12.555641
|
H Acceptors
|
4
|
H Donor
|
2
|
LogD (pH = 5.5)
|
5.206138
|
LogD (pH = 7.4)
|
5.207997
|
Log P
|
5.208023
|
Molar Refractivity
|
118.6883 cm3
|
Polarizability
|
45.10635 Å3
|
Polar Surface Area
|
66.91 Å2
|
Rotatable Bonds
|
6
|
Lipinski's Rule of Five
|
false
|
H Acceptors
|
3
|
H Donor
|
2
|
Log P
|
4.58
|
LOG S
|
-6.98
|
Polar Surface Area
|
66.91 Å2
|
Rotatable Bonds
|
6
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent