2-(2-{[2-(2-fluorophenoxy)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase ID: 437007
• Molecular Formular: C18H15FN4O3
• Molecular Mass: 354.3351032
• Monoisotopic Mass: 354.11281858
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCCOc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1OCCNc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C18H15FN4O3/c19-13-3-1-2-4-16(13)26-10-9-22-18-21-8-6-14(23-18)15-11-12(17(24)25)5-7-20-15/h1-8,11H,9-10H2,(H,24,25)(H,21,22,23)
• InChIKey: QUFGDBKIEOCZRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[2-(2-fluorophenoxy)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(2-{[2-(2-fluorophenoxy)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• Synonyms: 2-(2-{[2-(2-fluorophenoxy)ethyl]amino}pyrimidin-4-yl)isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.673176
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.93939114
• LogD (pH = 7.4): -0.50012356
• Log P: 2.4950025
• Molar Refractivity: 93.1222 cm^3
• Polarizability: 35.70422 Å^3
• Polar Surface Area: 97.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.55
• LOG S: -3.96
• Polar Surface Area: 97.23 Å^2
• Rotatable Bonds: 7