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5-methyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-7-carboxylic acid
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ChemBase ID:
120114
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Molecular Formular:
C9H7N3O4
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Molecular Mass:
221.16958
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Monoisotopic Mass:
221.04365572
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SMILES and InChIs
SMILES:
c12[nH]c(=O)[nH]c(=O)c1c(cc(n2)C(=O)O)C
Canonical SMILES:
O=c1[nH]c2nc(cc(c2c(=O)[nH]1)C)C(=O)O
InChI:
InChI=1S/C9H7N3O4/c1-3-2-4(8(14)15)10-6-5(3)7(13)12-9(16)11-6/h2H,1H3,(H,14,15)(H2,10,11,12,13,16)
InChIKey:
QWFSZGNCFXZWPF-UHFFFAOYSA-N
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Cite this record
CBID:120114 http://www.chembase.cn/molecule-120114.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-methyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-7-carboxylic acid
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IUPAC Traditional name
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5-methyl-2,4-dioxo-1H,3H-pyrido[2,3-d]pyrimidine-7-carboxylic acid
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Synonyms
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5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-7-carboxylic acid
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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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0.6928302
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H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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-0.6828526
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LogD (pH = 7.4)
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-2.0519686
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Log P
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1.3305873
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Molar Refractivity
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53.8581 cm3
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Polarizability
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18.92351 Å3
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Polar Surface Area
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108.39 Å2
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Rotatable Bonds
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1
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent