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7-(4-fluoro-2-methylbenzoyl)-2-(pyridin-4-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
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ChemBase ID:
460219
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Molecular Formular:
C20H17FN4O2
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Molecular Mass:
364.3729832
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Monoisotopic Mass:
364.13355402
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SMILES and InChIs
SMILES:
c12c(nc([nH]c1=O)c1ccncc1)CN(C(=O)c1c(cc(cc1)F)C)CC2
Canonical SMILES:
Fc1ccc(c(c1)C)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccncc1
InChI:
InChI=1S/C20H17FN4O2/c1-12-10-14(21)2-3-15(12)20(27)25-9-6-16-17(11-25)23-18(24-19(16)26)13-4-7-22-8-5-13/h2-5,7-8,10H,6,9,11H2,1H3,(H,23,24,26)
InChIKey:
MDEUAUOXNNEWPZ-UHFFFAOYSA-N
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Cite this record
CBID:460219 http://www.chembase.cn/molecule-460219.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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7-(4-fluoro-2-methylbenzoyl)-2-(pyridin-4-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
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IUPAC Traditional name
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7-(4-fluoro-2-methylbenzoyl)-2-(pyridin-4-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
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Synonyms
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7-(4-fluoro-2-methylbenzoyl)-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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8.994253
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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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1.64561
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LogD (pH = 7.4)
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1.6408188
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Log P
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1.650537
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Molar Refractivity
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99.7777 cm3
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Polarizability
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36.435955 Å3
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Polar Surface Area
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74.66 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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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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Log P
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1.58
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LOG S
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-3.21
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Polar Surface Area
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78.95 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent