3-fluoro-5-[4-oxo-2-(pyridin-4-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile

• ChemBase ID: 657343
• Molecular Formular: C20H14FN5O2
• Molecular Mass: 375.3558632
• Monoisotopic Mass: 375.11315293
• SMILES: c12c(nc([nH]c1=O)c1ccncc1)CN(C(=O)c1cc(C#N)cc(c1)F)CC2
• Canonical SMILES: N#Cc1cc(F)cc(c1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccncc1
• InChI: InChI=1S/C20H14FN5O2/c21-15-8-12(10-22)7-14(9-15)20(28)26-6-3-16-17(11-26)24-18(25-19(16)27)13-1-4-23-5-2-13/h1-2,4-5,7-9H,3,6,11H2,(H,24,25,27)
• InChIKey: WNAJTNOPIPIQDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 100.4581 cm^3
• Polarizability: 36.531223 Å^3
• Polar Surface Area: 98.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 8.444258
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.98797107
• LogD (pH = 7.4): 0.96004957
• Log P: 0.99321187

供应商提供(Chembridge)

• Polar Surface Area: 102.74 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 1
• Log P: 0.53
• LOG S: -2.65