7-(4-fluoro-2-methylbenzoyl)-2-(pyridin-3-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 778235
• Molecular Formular: C20H17FN4O2
• Molecular Mass: 364.3729832
• Monoisotopic Mass: 364.13355402
• SMILES: c12c(nc([nH]c1=O)c1cnccc1)CN(C(=O)c1c(cc(cc1)F)C)CC2
• Canonical SMILES: Fc1ccc(c(c1)C)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1cccnc1
• InChI: InChI=1S/C20H17FN4O2/c1-12-9-14(21)4-5-15(12)20(27)25-8-6-16-17(11-25)23-18(24-19(16)26)13-3-2-7-22-10-13/h2-5,7,9-10H,6,8,11H2,1H3,(H,23,24,26)
• InChIKey: HQLWRAMJEMOFGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.951107
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6486877
• LogD (pH = 7.4): 1.6398649
• Log P: 1.650537
• Molar Refractivity: 99.7777 cm^3
• Polarizability: 36.437077 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: 1.76
• LOG S: -3.36
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 2