-
3-(3,5-dimethylphenyl)-6-hydroxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
-
ChemBase ID:
210263
-
Molecular Formular:
C24H24N4O4
-
Molecular Mass:
432.47176
-
Monoisotopic Mass:
432.17975527
-
SMILES and InChIs
SMILES:
n1(c(=O)c(c([nH]c1=O)O)C1c2[nH]c3c(c2CCN1)cc(cc3)OC)c1cc(cc(c1)C)C
Canonical SMILES:
COc1ccc2c(c1)c1CCNC(c1[nH]2)c1c(O)[nH]c(=O)n(c1=O)c1cc(C)cc(c1)C
InChI:
InChI=1S/C24H24N4O4/c1-12-8-13(2)10-14(9-12)28-23(30)19(22(29)27-24(28)31)21-20-16(6-7-25-21)17-11-15(32-3)4-5-18(17)26-20/h4-5,8-11,21,25-26,29H,6-7H2,1-3H3,(H,27,31)
InChIKey:
LHSYNZZXBRZZNR-UHFFFAOYSA-N
-
Cite this record
CBID:210263 http://www.chembase.cn/molecule-210263.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
3-(3,5-dimethylphenyl)-6-hydroxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
|
|
|
IUPAC Traditional name
|
3-(3,5-dimethylphenyl)-6-hydroxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1H-pyrimidine-2,4-dione
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
5.8615913
|
H Acceptors
|
5
|
H Donor
|
4
|
LogD (pH = 5.5)
|
1.5067083
|
LogD (pH = 7.4)
|
1.8653415
|
Log P
|
1.9268432
|
Molar Refractivity
|
129.588 cm3
|
Polarizability
|
46.822395 Å3
|
Polar Surface Area
|
106.69 Å2
|
Rotatable Bonds
|
3
|
Lipinski's Rule of Five
|
true
|
PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
|
Derivatives & analogs of Natural Compounds
|
Show
data source
|
|
PATENTS
PATENTS
PubChem Patent
Google Patent