-
2-amino-6-(2-methylpropyl)-4-{2-[(propan-2-yl)amino]pyrimidin-5-yl}-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
-
ChemBase ID:
420162
-
Molecular Formular:
C20H27N7
-
Molecular Mass:
365.47528
-
Monoisotopic Mass:
365.2327939
-
SMILES and InChIs
SMILES:
c12c(c(c(nc1CCN(C2)CC(C)C)N)C#N)c1cnc(nc1)NC(C)C
Canonical SMILES:
N#Cc1c(N)nc2c(c1c1cnc(nc1)NC(C)C)CN(CC2)CC(C)C
InChI:
InChI=1S/C20H27N7/c1-12(2)10-27-6-5-17-16(11-27)18(15(7-21)19(22)26-17)14-8-23-20(24-9-14)25-13(3)4/h8-9,12-13H,5-6,10-11H2,1-4H3,(H2,22,26)(H,23,24,25)
InChIKey:
OODCHHJCFRJUIU-UHFFFAOYSA-N
-
Cite this record
CBID:420162 http://www.chembase.cn/molecule-420162.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
2-amino-6-(2-methylpropyl)-4-{2-[(propan-2-yl)amino]pyrimidin-5-yl}-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
|
|
|
IUPAC Traditional name
|
2-amino-4-[2-(isopropylamino)pyrimidin-5-yl]-6-(2-methylpropyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
|
|
|
Synonyms
|
2-amino-6-isobutyl-4-[2-(isopropylamino)-5-pyrimidinyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
15.378143
|
H Acceptors
|
7
|
H Donor
|
2
|
LogD (pH = 5.5)
|
-0.4050871
|
LogD (pH = 7.4)
|
1.3691058
|
Log P
|
2.2812753
|
Molar Refractivity
|
110.763 cm3
|
Polarizability
|
41.846844 Å3
|
Polar Surface Area
|
103.75 Å2
|
Rotatable Bonds
|
5
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
5
|
H Donor
|
2
|
Log P
|
2.97
|
LOG S
|
-3.66
|
Polar Surface Area
|
103.75 Å2
|
Rotatable Bonds
|
5
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent