7-(3-hydroxy-4-methylbenzoyl)-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 630634
• Molecular Formular: C21H19N3O3
• Molecular Mass: 361.39386
• Monoisotopic Mass: 361.14264148
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)c1cc(c(cc1)C)O)CC2
• Canonical SMILES: O=C(c1ccc(c(c1)O)C)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1
• InChI: InChI=1S/C21H19N3O3/c1-13-7-8-15(11-18(13)25)21(27)24-10-9-16-17(12-24)22-19(23-20(16)26)14-5-3-2-4-6-14/h2-8,11,25H,9-10,12H2,1H3,(H,22,23,26)
• InChIKey: YQCRPIFEFZYRBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-hydroxy-4-methylbenzoyl)-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 7-(3-hydroxy-4-methylbenzoyl)-2-phenyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 7-(3-hydroxy-4-methylbenzoyl)-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.789908
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4217331
• LogD (pH = 7.4): 2.4056995
• Log P: 2.4219422
• Molar Refractivity: 103.6991 cm^3
• Polarizability: 38.243217 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.27
• LOG S: -3.19
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 2