-
N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-4-(pyridin-2-yl)pyrimidin-2-amine
-
ChemBase ID:
450149
-
Molecular Formular:
C17H15F3N6
-
Molecular Mass:
360.3364096
-
Monoisotopic Mass:
360.13102917
-
SMILES and InChIs
SMILES:
C(c1nc(nc(c1)C)CCNc1nc(c2ncccc2)ccn1)(F)(F)F
Canonical SMILES:
Cc1nc(CCNc2nccc(n2)c2ccccn2)nc(c1)C(F)(F)F
InChI:
InChI=1S/C17H15F3N6/c1-11-10-14(17(18,19)20)26-15(24-11)6-9-23-16-22-8-5-13(25-16)12-4-2-3-7-21-12/h2-5,7-8,10H,6,9H2,1H3,(H,22,23,25)
InChIKey:
MDSJZTWZHFJVHP-UHFFFAOYSA-N
-
Cite this record
CBID:450149 http://www.chembase.cn/molecule-450149.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-4-(pyridin-2-yl)pyrimidin-2-amine
|
|
|
IUPAC Traditional name
|
N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-4-(pyridin-2-yl)pyrimidin-2-amine
|
|
|
Synonyms
|
N-{2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethyl}-4-(2-pyridinyl)-2-pyrimidinamine
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
15.297312
|
H Acceptors
|
6
|
H Donor
|
1
|
LogD (pH = 5.5)
|
3.3007262
|
LogD (pH = 7.4)
|
3.3033159
|
Log P
|
3.3033488
|
Molar Refractivity
|
90.7776 cm3
|
Polarizability
|
33.937233 Å3
|
Polar Surface Area
|
76.48 Å2
|
Rotatable Bonds
|
6
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
5
|
H Donor
|
1
|
Log P
|
2.1
|
LOG S
|
-4.1
|
Polar Surface Area
|
76.48 Å2
|
Rotatable Bonds
|
6
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent