-
1-(7-methoxy-4-methylquinazolin-2-yl)-N-[1-(thiophen-2-yl)propyl]piperidine-3-carboxamide
-
ChemBase ID:
398872
-
Molecular Formular:
C23H28N4O2S
-
Molecular Mass:
424.55902
-
Monoisotopic Mass:
424.19329716
-
SMILES and InChIs
SMILES:
c1(nc2c(c(n1)C)ccc(c2)OC)N1CC(C(=O)NC(c2sccc2)CC)CCC1
Canonical SMILES:
CCC(c1cccs1)NC(=O)C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)OC
InChI:
InChI=1S/C23H28N4O2S/c1-4-19(21-8-6-12-30-21)25-22(28)16-7-5-11-27(14-16)23-24-15(2)18-10-9-17(29-3)13-20(18)26-23/h6,8-10,12-13,16,19H,4-5,7,11,14H2,1-3H3,(H,25,28)
InChIKey:
COFOPRKDXVHLAX-UHFFFAOYSA-N
-
Cite this record
CBID:398872 http://www.chembase.cn/molecule-398872.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
1-(7-methoxy-4-methylquinazolin-2-yl)-N-[1-(thiophen-2-yl)propyl]piperidine-3-carboxamide
|
|
|
IUPAC Traditional name
|
1-(7-methoxy-4-methylquinazolin-2-yl)-N-[1-(thiophen-2-yl)propyl]piperidine-3-carboxamide
|
|
|
Synonyms
|
1-(7-methoxy-4-methyl-2-quinazolinyl)-N-[1-(2-thienyl)propyl]-3-piperidinecarboxamide
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
13.66955
|
H Acceptors
|
5
|
H Donor
|
1
|
LogD (pH = 5.5)
|
4.227011
|
LogD (pH = 7.4)
|
4.404964
|
Log P
|
4.407795
|
Molar Refractivity
|
119.6219 cm3
|
Polarizability
|
46.757954 Å3
|
Polar Surface Area
|
67.35 Å2
|
Rotatable Bonds
|
6
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
4
|
H Donor
|
1
|
Log P
|
4.95
|
LOG S
|
-6.21
|
Polar Surface Area
|
67.35 Å2
|
Rotatable Bonds
|
4
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent