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

• ChemBase ID: 719409
• Molecular Formular: C16H14F3N3O3
• Molecular Mass: 353.2958696
• Monoisotopic Mass: 353.09872598
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)C(c1ccc(C(F)(F)F)cc1)O)CC2
• Canonical SMILES: O=C(C(c1ccc(cc1)C(F)(F)F)O)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C16H14F3N3O3/c17-16(18,19)10-3-1-9(2-4-10)13(23)15(25)22-6-5-11-12(7-22)20-8-21-14(11)24/h1-4,8,13,23H,5-7H2,(H,20,21,24)
• InChIKey: MSIOVEZPARGNJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.364695
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.45200792
• LogD (pH = 7.4): 0.44791928
• Log P: 0.4520684
• Molar Refractivity: 82.8793 cm^3
• Polarizability: 30.242634 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.8
• LOG S: -2.46
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 3