-
5-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]-2-(phenoxymethyl)pyrimidin-4-ol
-
ChemBase ID:
460053
-
Molecular Formular:
C20H20N4O4
-
Molecular Mass:
380.3972
-
Monoisotopic Mass:
380.14845514
-
SMILES and InChIs
SMILES:
C(=O)(N1C(c2noc(c2)C)CCC1)c1c(nc(nc1)COc1ccccc1)O
Canonical SMILES:
Cc1onc(c1)C1CCCN1C(=O)c1cnc(nc1O)COc1ccccc1
InChI:
InChI=1S/C20H20N4O4/c1-13-10-16(23-28-13)17-8-5-9-24(17)20(26)15-11-21-18(22-19(15)25)12-27-14-6-3-2-4-7-14/h2-4,6-7,10-11,17H,5,8-9,12H2,1H3,(H,21,22,25)
InChIKey:
IEVUKEYVRPBHCQ-UHFFFAOYSA-N
-
Cite this record
CBID:460053 http://www.chembase.cn/molecule-460053.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
5-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]-2-(phenoxymethyl)pyrimidin-4-ol
|
|
|
IUPAC Traditional name
|
5-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]-2-(phenoxymethyl)pyrimidin-4-ol
|
|
|
Synonyms
|
5-{[2-(5-methylisoxazol-3-yl)pyrrolidin-1-yl]carbonyl}-2-(phenoxymethyl)pyrimidin-4-ol
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
10.558394
|
H Acceptors
|
6
|
H Donor
|
1
|
LogD (pH = 5.5)
|
3.343097
|
LogD (pH = 7.4)
|
3.342809
|
Log P
|
3.343102
|
Molar Refractivity
|
102.4434 cm3
|
Polarizability
|
38.131294 Å3
|
Polar Surface Area
|
101.58 Å2
|
Rotatable Bonds
|
5
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
7
|
H Donor
|
1
|
Log P
|
0.6
|
LOG S
|
-2.49
|
Polar Surface Area
|
101.58 Å2
|
Rotatable Bonds
|
5
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent