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10-methyl-2H,3H,4H,10H-pyrimido[4,5-b]quinoline-2,4-dione
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ChemBase ID:
289036
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Molecular Formular:
C12H9N3O2
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Molecular Mass:
227.21876
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Monoisotopic Mass:
227.06947654
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SMILES and InChIs
SMILES:
O=c1nc2n(C)c3c(cccc3)cc2c(=O)[nH]1
Canonical SMILES:
O=c1[nH]c(=O)c2c(n1)n(C)c1c(c2)cccc1
InChI:
InChI=1S/C12H9N3O2/c1-15-9-5-3-2-4-7(9)6-8-10(15)13-12(17)14-11(8)16/h2-6H,1H3,(H,14,16,17)
InChIKey:
VPPVXLHZEZARQZ-UHFFFAOYSA-N
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Cite this record
CBID:289036 http://www.chembase.cn/molecule-289036.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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10-methyl-2H,3H,4H,10H-pyrimido[4,5-b]quinoline-2,4-dione
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IUPAC Traditional name
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10-methyl-3H-pyrimido[4,5-b]quinoline-2,4-dione
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Synonyms
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10-Methylpyrimido[4,5-b]quinoline-2,4(3H,10H)-dione
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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7.296343
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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0.62674576
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LogD (pH = 7.4)
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0.28385842
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Log P
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0.6335598
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Molar Refractivity
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62.6102 cm3
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Polarizability
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22.912924 Å3
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Polar Surface Area
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61.77 Å2
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Rotatable Bonds
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0
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Purity
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95+%
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent