-
6-methyl-2-(4-{[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one
-
ChemBase ID:
470831
-
Molecular Formular:
C23H26N4O2
-
Molecular Mass:
390.47814
-
Monoisotopic Mass:
390.20557609
-
SMILES and InChIs
SMILES:
c1([nH]c(=O)cc(n1)C)c1ccc(CN2CC(OCc3ncccc3)CCC2)cc1
Canonical SMILES:
Cc1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CCCC(C1)OCc1ccccn1
InChI:
InChI=1S/C23H26N4O2/c1-17-13-22(28)26-23(25-17)19-9-7-18(8-10-19)14-27-12-4-6-21(15-27)29-16-20-5-2-3-11-24-20/h2-3,5,7-11,13,21H,4,6,12,14-16H2,1H3,(H,25,26,28)
InChIKey:
UPGXMGRKHYBYEK-UHFFFAOYSA-N
-
Cite this record
CBID:470831 http://www.chembase.cn/molecule-470831.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
6-methyl-2-(4-{[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one
|
|
|
IUPAC Traditional name
|
6-methyl-2-(4-{[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}phenyl)-3H-pyrimidin-4-one
|
|
|
Synonyms
|
6-methyl-2-(4-{[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}phenyl)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
|
9.1470175
|
H Acceptors
|
5
|
H Donor
|
1
|
LogD (pH = 5.5)
|
-0.25912812
|
LogD (pH = 7.4)
|
1.507231
|
Log P
|
2.187483
|
Molar Refractivity
|
114.5702 cm3
|
Polarizability
|
43.557163 Å3
|
Polar Surface Area
|
66.82 Å2
|
Rotatable Bonds
|
6
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
5
|
H Donor
|
1
|
Log P
|
2.19
|
LOG S
|
-2.61
|
Polar Surface Area
|
71.11 Å2
|
Rotatable Bonds
|
6
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent