5-{2-[(2,2-difluoroethyl)amino]pyrimidin-4-yl}-2-ethoxybenzoic acid

• ChemBase ID: 453704
• Molecular Formular: C15H15F2N3O3
• Molecular Mass: 323.2947064
• Monoisotopic Mass: 323.1081478
• SMILES: c1(cc(c2nc(ncc2)NCC(F)F)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCC(F)F
• InChI: InChI=1S/C15H15F2N3O3/c1-2-23-12-4-3-9(7-10(12)14(21)22)11-5-6-18-15(20-11)19-8-13(16)17/h3-7,13H,2,8H2,1H3,(H,21,22)(H,18,19,20)
• InChIKey: BIDXIAQFOLNDMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[(2,2-difluoroethyl)amino]pyrimidin-4-yl}-2-ethoxybenzoic acid
• IUPAC Traditional name: 5-{2-[(2,2-difluoroethyl)amino]pyrimidin-4-yl}-2-ethoxybenzoic acid
• Synonyms: 5-{2-[(2,2-difluoroethyl)amino]pyrimidin-4-yl}-2-ethoxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3691578
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.6595844
• LogD (pH = 7.4): -0.7820768
• Log P: 1.7496233
• Molar Refractivity: 80.6547 cm^3
• Polarizability: 30.49134 Å^3
• Polar Surface Area: 84.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.4
• LOG S: -3.61
• Polar Surface Area: 84.34 Å^2
• Rotatable Bonds: 6