-
N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
-
ChemBase ID:
510073
-
Molecular Formular:
C12H14N6O3
-
Molecular Mass:
290.27796
-
Monoisotopic Mass:
290.11273834
-
SMILES and InChIs
SMILES:
c12c(nc(nc2NCc2nc(on2)COC)C)oc(n1)C
Canonical SMILES:
COCc1onc(n1)CNc1nc(C)nc2c1nc(o2)C
InChI:
InChI=1S/C12H14N6O3/c1-6-14-11(10-12(15-6)20-7(2)16-10)13-4-8-17-9(5-19-3)21-18-8/h4-5H2,1-3H3,(H,13,14,15)
InChIKey:
RQQAGIGHSJCBCV-UHFFFAOYSA-N
-
Cite this record
CBID:510073 http://www.chembase.cn/molecule-510073.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
|
|
|
IUPAC Traditional name
|
N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
|
|
|
Synonyms
|
N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-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
|
13.898796
|
H Acceptors
|
7
|
H Donor
|
1
|
LogD (pH = 5.5)
|
0.78219897
|
LogD (pH = 7.4)
|
0.7822055
|
Log P
|
0.78220576
|
Molar Refractivity
|
74.5459 cm3
|
Polarizability
|
27.118397 Å3
|
Polar Surface Area
|
111.99 Å2
|
Rotatable Bonds
|
5
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
8
|
H Donor
|
1
|
Log P
|
-0.71
|
LOG S
|
-2.9
|
Polar Surface Area
|
111.99 Å2
|
Rotatable Bonds
|
5
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent