-
7-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
-
ChemBase ID:
340416
-
Molecular Formular:
C21H23N5O2
-
Molecular Mass:
377.43962
-
Monoisotopic Mass:
377.185175
-
SMILES and InChIs
SMILES:
c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)CCc1c([nH]nc1C)C)CC2
Canonical SMILES:
O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccccc1)CCc1c(C)n[nH]c1C
InChI:
InChI=1S/C21H23N5O2/c1-13-16(14(2)25-24-13)8-9-19(27)26-11-10-17-18(12-26)22-20(23-21(17)28)15-6-4-3-5-7-15/h3-7H,8-12H2,1-2H3,(H,24,25)(H,22,23,28)
InChIKey:
VTFIIMMNXPNAPX-UHFFFAOYSA-N
-
Cite this record
CBID:340416 http://www.chembase.cn/molecule-340416.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
7-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
|
|
|
IUPAC Traditional name
|
7-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-2-phenyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
|
|
|
Synonyms
|
7-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
9.006046
|
H Acceptors
|
4
|
H Donor
|
2
|
LogD (pH = 5.5)
|
1.2683858
|
LogD (pH = 7.4)
|
1.2624904
|
Log P
|
1.2719357
|
Molar Refractivity
|
108.758 cm3
|
Polarizability
|
40.10892 Å3
|
Polar Surface Area
|
90.45 Å2
|
Rotatable Bonds
|
4
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
4
|
H Donor
|
2
|
Log P
|
2.69
|
LOG S
|
-4.25
|
Polar Surface Area
|
94.74 Å2
|
Rotatable Bonds
|
4
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent