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7-[3-(2-oxooxolan-3-yl)propanoyl]-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
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ChemBase ID:
460245
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Molecular Formular:
C20H21N3O4
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Molecular Mass:
367.39844
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Monoisotopic Mass:
367.15320617
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SMILES and InChIs
SMILES:
c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)CCC1C(=O)OCC1)CC2
Canonical SMILES:
O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccccc1)CCC1CCOC1=O
InChI:
InChI=1S/C20H21N3O4/c24-17(7-6-14-9-11-27-20(14)26)23-10-8-15-16(12-23)21-18(22-19(15)25)13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,21,22,25)
InChIKey:
UIQOBLQHYPWLPK-UHFFFAOYSA-N
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Cite this record
CBID:460245 http://www.chembase.cn/molecule-460245.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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7-[3-(2-oxooxolan-3-yl)propanoyl]-2-phenyl-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-[3-(2-oxooxolan-3-yl)propanoyl]-2-phenyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
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Synonyms
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7-[3-(2-oxotetrahydrofuran-3-yl)propanoyl]-2-phenyl-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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9.006045
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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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0.84256727
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LogD (pH = 7.4)
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0.83328855
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Log P
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0.8426906
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Molar Refractivity
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99.1128 cm3
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Polarizability
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37.61663 Å3
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Polar Surface Area
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88.07 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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0.72
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LOG S
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-2.49
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Polar Surface Area
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92.36 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent