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

• ChemBase ID: 671588
• Molecular Formular: C18H15FN4O2
• Molecular Mass: 338.3357032
• Monoisotopic Mass: 338.11790396
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N(Cc1ccc(F)cc1)C
• Canonical SMILES: Fc1ccc(cc1)CN(c1nccc(n1)c1nccc(c1)C(=O)O)C
• InChI: InChI=1S/C18H15FN4O2/c1-23(11-12-2-4-14(19)5-3-12)18-21-9-7-15(22-18)16-10-13(17(24)25)6-8-20-16/h2-10H,11H2,1H3,(H,24,25)
• InChIKey: YPEDIDCOIGGZJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6458373
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6548411
• LogD (pH = 7.4): 0.21535267
• Log P: 3.2795491
• Molar Refractivity: 91.4174 cm^3
• Polarizability: 34.99981 Å^3
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.46
• LOG S: -4.62
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 5