-
N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
-
ChemBase ID:
321019
-
Molecular Formular:
C15H21N7O
-
Molecular Mass:
315.37354
-
Monoisotopic Mass:
315.18075833
-
SMILES and InChIs
SMILES:
c12c(c(nc(n1)COC)NC(c1c([nH]nc1C)C)C)cnn2C
Canonical SMILES:
COCc1nc(NC(c2c(C)n[nH]c2C)C)c2c(n1)n(C)nc2
InChI:
InChI=1S/C15H21N7O/c1-8(13-9(2)20-21-10(13)3)17-14-11-6-16-22(4)15(11)19-12(18-14)7-23-5/h6,8H,7H2,1-5H3,(H,20,21)(H,17,18,19)
InChIKey:
OUOFIHFEQPIXHI-UHFFFAOYSA-N
-
Cite this record
CBID:321019 http://www.chembase.cn/molecule-321019.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
|
|
|
IUPAC Traditional name
|
N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
|
|
|
Synonyms
|
N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-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
|
15.001947
|
H Acceptors
|
6
|
H Donor
|
2
|
LogD (pH = 5.5)
|
1.0970685
|
LogD (pH = 7.4)
|
1.1007466
|
Log P
|
1.1007936
|
Molar Refractivity
|
101.9511 cm3
|
Polarizability
|
33.087532 Å3
|
Polar Surface Area
|
93.54 Å2
|
Rotatable Bonds
|
5
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
5
|
H Donor
|
2
|
Log P
|
1.05
|
LOG S
|
-2.4
|
Polar Surface Area
|
93.54 Å2
|
Rotatable Bonds
|
5
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent