-
N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
-
ChemBase ID:
420169
-
Molecular Formular:
C20H26N8O
-
Molecular Mass:
394.47344
-
Monoisotopic Mass:
394.22295749
-
SMILES and InChIs
SMILES:
c12n(c(cc(n1)C(=O)NCc1c(N3CCN(CC3)C)nccc1)C(C)C)ncn2
Canonical SMILES:
CN1CCN(CC1)c1ncccc1CNC(=O)c1cc(C(C)C)n2c(n1)ncn2
InChI:
InChI=1S/C20H26N8O/c1-14(2)17-11-16(25-20-23-13-24-28(17)20)19(29)22-12-15-5-4-6-21-18(15)27-9-7-26(3)8-10-27/h4-6,11,13-14H,7-10,12H2,1-3H3,(H,22,29)
InChIKey:
VGJIZFYTAAEGQR-UHFFFAOYSA-N
-
Cite this record
CBID:420169 http://www.chembase.cn/molecule-420169.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
|
|
|
IUPAC Traditional name
|
7-isopropyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
|
|
|
Synonyms
|
7-isopropyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
13.848475
|
H Acceptors
|
7
|
H Donor
|
1
|
LogD (pH = 5.5)
|
-0.17925724
|
LogD (pH = 7.4)
|
1.5070453
|
Log P
|
1.8161975
|
Molar Refractivity
|
124.6012 cm3
|
Polarizability
|
41.503593 Å3
|
Polar Surface Area
|
91.55 Å2
|
Rotatable Bonds
|
5
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
6
|
H Donor
|
1
|
Log P
|
0.46
|
LOG S
|
-2.47
|
Polar Surface Area
|
91.55 Å2
|
Rotatable Bonds
|
5
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent