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

• ChemBase ID: 543149
• Molecular Formular: C19H16N4O2
• Molecular Mass: 332.35594
• Monoisotopic Mass: 332.12732577
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)c1ccncc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccccc1)c1ccncc1
• InChI: InChI=1S/C19H16N4O2/c24-18-15-8-11-23(19(25)14-6-9-20-10-7-14)12-16(15)21-17(22-18)13-4-2-1-3-5-13/h1-7,9-10H,8,11-12H2,(H,21,22,24)
• InChIKey: SVRGZDHQPNUHHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.006042
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9915031
• LogD (pH = 7.4): 0.98497635
• Log P: 0.99441373
• Molar Refractivity: 94.5201 cm^3
• Polarizability: 34.976677 Å^3
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.89
• LOG S: -2.38
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 2