-
1,6-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
-
ChemBase ID:
323087
-
Molecular Formular:
C15H18N6S
-
Molecular Mass:
314.40862
-
Monoisotopic Mass:
314.13136561
-
SMILES and InChIs
SMILES:
c12c(c(nc(n1)C)NCc1nc3c(s1)CCCC3)cnn2C
Canonical SMILES:
Cc1nc(NCc2nc3c(s2)CCCC3)c2c(n1)n(C)nc2
InChI:
InChI=1S/C15H18N6S/c1-9-18-14(10-7-17-21(2)15(10)19-9)16-8-13-20-11-5-3-4-6-12(11)22-13/h7H,3-6,8H2,1-2H3,(H,16,18,19)
InChIKey:
MAGIUSCLSOTSKK-UHFFFAOYSA-N
-
Cite this record
CBID:323087 http://www.chembase.cn/molecule-323087.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
1,6-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
|
|
|
IUPAC Traditional name
|
1,6-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
|
|
|
Synonyms
|
1,6-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-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
|
16.20032
|
H Acceptors
|
5
|
H Donor
|
1
|
LogD (pH = 5.5)
|
2.285657
|
LogD (pH = 7.4)
|
2.4758868
|
Log P
|
2.4789438
|
Molar Refractivity
|
99.1822 cm3
|
Polarizability
|
32.556793 Å3
|
Polar Surface Area
|
68.52 Å2
|
Rotatable Bonds
|
3
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
4
|
H Donor
|
1
|
Log P
|
2.58
|
LOG S
|
-4.3
|
Polar Surface Area
|
68.52 Å2
|
Rotatable Bonds
|
3
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent