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

• ChemBase ID: 604440
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)c1c(cc(cc1)C)C)CC2
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1
• InChI: InChI=1S/C22H21N3O2/c1-14-8-9-17(15(2)12-14)22(27)25-11-10-18-19(13-25)23-20(24-21(18)26)16-6-4-3-5-7-16/h3-9,12H,10-11,13H2,1-2H3,(H,23,24,26)
• InChIKey: PCQCKNYBHGOUFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.006041
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2388048
• LogD (pH = 7.4): 3.2295268
• Log P: 3.238929
• Molar Refractivity: 106.7594 cm^3
• Polarizability: 39.39688 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.08
• LOG S: -4.45
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 2