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

• ChemBase ID: 709980
• Molecular Formular: C9H8F5N3O
• Molecular Mass: 269.171336
• Monoisotopic Mass: 269.05875299
• SMILES: c1(C(C(F)(F)F)(F)F)[nH]c(=O)c2c(n1)CNCC2
• Canonical SMILES: O=c1[nH]c(nc2c1CCNC2)C(C(F)(F)F)(F)F
• InChI: InChI=1S/C9H8F5N3O/c10-8(11,9(12,13)14)7-16-5-3-15-2-1-4(5)6(18)17-7/h15H,1-3H2,(H,16,17,18)
• InChIKey: GSGQUHZPVZOZNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8587224
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3676582
• LogD (pH = 7.4): -0.35165027
• Log P: -0.36083832
• Molar Refractivity: 51.4483 cm^3
• Polarizability: 18.497385 Å^3
• Polar Surface Area: 53.49 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: 3.3
• LOG S: -3.98
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 1