-
N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-5-(naphthalen-1-yl)-1,2,4-triazin-3-amine
-
ChemBase ID:
460166
-
Molecular Formular:
C23H27N5O
-
Molecular Mass:
389.49338
-
Monoisotopic Mass:
389.22156051
-
SMILES and InChIs
SMILES:
n1c(nncc1c1c2c(ccc1)cccc2)NCC1(N2CCOCC2)CCCC1
Canonical SMILES:
O1CCN(CC1)C1(CCCC1)CNc1nncc(n1)c1cccc2c1cccc2
InChI:
InChI=1S/C23H27N5O/c1-2-8-19-18(6-1)7-5-9-20(19)21-16-25-27-22(26-21)24-17-23(10-3-4-11-23)28-12-14-29-15-13-28/h1-2,5-9,16H,3-4,10-15,17H2,(H,24,26,27)
InChIKey:
SPRUDBYJHKYALS-UHFFFAOYSA-N
-
Cite this record
CBID:460166 http://www.chembase.cn/molecule-460166.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-5-(naphthalen-1-yl)-1,2,4-triazin-3-amine
|
|
|
IUPAC Traditional name
|
N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-5-(naphthalen-1-yl)-1,2,4-triazin-3-amine
|
|
|
Synonyms
|
N-{[1-(4-morpholinyl)cyclopentyl]methyl}-5-(1-naphthyl)-1,2,4-triazin-3-amine
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
13.3022
|
H Acceptors
|
6
|
H Donor
|
1
|
LogD (pH = 5.5)
|
1.5029657
|
LogD (pH = 7.4)
|
3.0589056
|
Log P
|
3.3226967
|
Molar Refractivity
|
117.3362 cm3
|
Polarizability
|
46.497417 Å3
|
Polar Surface Area
|
63.17 Å2
|
Rotatable Bonds
|
5
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
5
|
H Donor
|
1
|
Log P
|
4.7
|
LOG S
|
-4.17
|
Polar Surface Area
|
63.17 Å2
|
Rotatable Bonds
|
5
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent