-
3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]propanamide
-
ChemBase ID:
420197
-
Molecular Formular:
C20H23N5O2
-
Molecular Mass:
365.42892
-
Monoisotopic Mass:
365.185175
-
SMILES and InChIs
SMILES:
n1c(cc([nH]1)CN(C(=O)CCc1c(nc(nc1C)O)C)C)c1ccccc1
Canonical SMILES:
O=C(N(Cc1[nH]nc(c1)c1ccccc1)C)CCc1c(C)nc(nc1C)O
InChI:
InChI=1S/C20H23N5O2/c1-13-17(14(2)22-20(27)21-13)9-10-19(26)25(3)12-16-11-18(24-23-16)15-7-5-4-6-8-15/h4-8,11H,9-10,12H2,1-3H3,(H,23,24)(H,21,22,27)
InChIKey:
SVBQFPFSUJESDI-UHFFFAOYSA-N
-
Cite this record
CBID:420197 http://www.chembase.cn/molecule-420197.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]propanamide
|
|
|
IUPAC Traditional name
|
3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-methyl-N-[(5-phenyl-2H-pyrazol-3-yl)methyl]propanamide
|
|
|
Synonyms
|
3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]propanamide
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
13.294502
|
H Acceptors
|
5
|
H Donor
|
2
|
LogD (pH = 5.5)
|
2.3920207
|
LogD (pH = 7.4)
|
2.3921547
|
Log P
|
2.3921568
|
Molar Refractivity
|
104.2981 cm3
|
Polarizability
|
40.438305 Å3
|
Polar Surface Area
|
95.0 Å2
|
Rotatable Bonds
|
6
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
5
|
H Donor
|
2
|
Log P
|
0.2
|
LOG S
|
-3.35
|
Polar Surface Area
|
95.0 Å2
|
Rotatable Bonds
|
6
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent