-
N-{2-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}acetamide
-
ChemBase ID:
470753
-
Molecular Formular:
C18H22N6O2
-
Molecular Mass:
354.40628
-
Monoisotopic Mass:
354.18042397
-
SMILES and InChIs
SMILES:
n1c(c2c(nc1c1cnccc1)CN(C(=O)CNC(=O)C)CC2)N(C)C
Canonical SMILES:
CC(=O)NCC(=O)N1CCc2c(C1)nc(nc2N(C)C)c1cccnc1
InChI:
InChI=1S/C18H22N6O2/c1-12(25)20-10-16(26)24-8-6-14-15(11-24)21-17(22-18(14)23(2)3)13-5-4-7-19-9-13/h4-5,7,9H,6,8,10-11H2,1-3H3,(H,20,25)
InChIKey:
ZHURHLIAUIUHAY-UHFFFAOYSA-N
-
Cite this record
CBID:470753 http://www.chembase.cn/molecule-470753.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
N-{2-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}acetamide
|
|
|
IUPAC Traditional name
|
N-{2-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}acetamide
|
|
|
Synonyms
|
N-{2-[4-(dimethylamino)-2-pyridin-3-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-2-oxoethyl}acetamide
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Rotatable Bonds
|
4
|
Lipinski's Rule of Five
|
true
|
Acid pKa
|
12.729011
|
H Acceptors
|
6
|
H Donor
|
1
|
LogD (pH = 5.5)
|
0.3748659
|
LogD (pH = 7.4)
|
0.3966967
|
Log P
|
0.39698362
|
Molar Refractivity
|
109.1234 cm3
|
Polarizability
|
37.32627 Å3
|
Polar Surface Area
|
91.32 Å2
|
Rotatable Bonds
|
4
|
H Acceptors
|
5
|
H Donor
|
1
|
Log P
|
0.06
|
LOG S
|
-3.15
|
Polar Surface Area
|
91.32 Å2
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent