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

• ChemBase ID: 852664
• Molecular Formular: C18H15FN4O2
• Molecular Mass: 338.3357032
• Monoisotopic Mass: 338.11790396
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCNc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C18H15FN4O2/c19-14-3-1-12(2-4-14)5-8-21-18-22-10-7-15(23-18)16-11-13(17(24)25)6-9-20-16/h1-4,6-7,9-11H,5,8H2,(H,24,25)(H,21,22,23)
• InChIKey: ZMVNFPFEIZTBRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6767688
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3085083
• LogD (pH = 7.4): -0.13100985
• Log P: 2.8556056
• Molar Refractivity: 91.9376 cm^3
• Polarizability: 34.927284 Å^3
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.87
• LOG S: -4.12
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 6