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7-(3-hydroxy-4-methoxybenzoyl)-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
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ChemBase ID:
341495
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Molecular Formular:
C21H19N3O4
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Molecular Mass:
377.39326
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Monoisotopic Mass:
377.1375561
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SMILES and InChIs
SMILES:
c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)c1cc(c(cc1)OC)O)CC2
Canonical SMILES:
COc1ccc(cc1O)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1
InChI:
InChI=1S/C21H19N3O4/c1-28-18-8-7-14(11-17(18)25)21(27)24-10-9-15-16(12-24)22-19(23-20(15)26)13-5-3-2-4-6-13/h2-8,11,25H,9-10,12H2,1H3,(H,22,23,26)
InChIKey:
YKXQZYRJNNEFAK-UHFFFAOYSA-N
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Cite this record
CBID:341495 http://www.chembase.cn/molecule-341495.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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7-(3-hydroxy-4-methoxybenzoyl)-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-hydroxy-4-methoxybenzoyl)-2-phenyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
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Synonyms
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7-(3-hydroxy-4-methoxybenzoyl)-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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8.815965
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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1.7506546
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LogD (pH = 7.4)
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1.7356232
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Log P
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1.7508496
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Molar Refractivity
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105.1211 cm3
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Polarizability
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39.01271 Å3
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Polar Surface Area
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91.23 Å2
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Rotatable Bonds
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3
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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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2
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Log P
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2.12
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LOG S
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-3.76
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Polar Surface Area
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95.52 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent