4-{[2-(2-fluorophenyl)-2-hydroxyethyl]amino}pyrimidine-5-carboxylic acid

• ChemBase ID: 736600
• Molecular Formular: C13H12FN3O3
• Molecular Mass: 277.2510832
• Monoisotopic Mass: 277.08626948
• SMILES: c1(c(ncnc1)NCC(c1c(F)cccc1)O)C(=O)O
• Canonical SMILES: OC(c1ccccc1F)CNc1ncncc1C(=O)O
• InChI: InChI=1S/C13H12FN3O3/c14-10-4-2-1-3-8(10)11(18)6-16-12-9(13(19)20)5-15-7-17-12/h1-5,7,11,18H,6H2,(H,19,20)(H,15,16,17)
• InChIKey: MJAKYYURARKYQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(2-fluorophenyl)-2-hydroxyethyl]amino}pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-{[2-(2-fluorophenyl)-2-hydroxyethyl]amino}pyrimidine-5-carboxylic acid
• Synonyms: 4-{[2-(2-fluorophenyl)-2-hydroxyethyl]amino}pyrimidine-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5183127
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.27031
• LogD (pH = 7.4): -1.2184806
• Log P: 0.5405502
• Molar Refractivity: 71.2773 cm^3
• Polarizability: 25.69248 Å^3
• Polar Surface Area: 95.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.98
• LOG S: -2.35
• Polar Surface Area: 95.34 Å^2
• Rotatable Bonds: 5