2-methyl-4-oxo-N-(2-phenylphenyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide

• ChemBase ID: 418752
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)Nc1c(c3ccccc3)cccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)C)Nc1ccccc1c1ccccc1
• InChI: InChI=1S/C21H20N4O2/c1-14-22-19-13-25(12-11-17(19)20(26)23-14)21(27)24-18-10-6-5-9-16(18)15-7-3-2-4-8-15/h2-10H,11-13H2,1H3,(H,24,27)(H,22,23,26)
• InChIKey: GOKOSBITKXABJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-oxo-N-(2-phenylphenyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide
• IUPAC Traditional name: 2-methyl-4-oxo-N-(2-phenylphenyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide
• Synonyms: N-biphenyl-2-yl-2-methyl-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7(3H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.222015
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0585797
• LogD (pH = 7.4): 2.0529127
• Log P: 2.0586617
• Molar Refractivity: 105.604 cm^3
• Polarizability: 40.422016 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.63
• LOG S: -4.07
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 2