2-({[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl)amino}methyl)pyridine-3-carboxylic acid

• ChemBase ID: 626064
• Molecular Formular: C16H15FN4O2
• Molecular Mass: 314.3143032
• Monoisotopic Mass: 314.11790396
• SMILES: n1c([nH]c2c1ccc(c2)F)CN(Cc1c(C(=O)O)cccn1)C
• Canonical SMILES: CN(Cc1nc2c([nH]1)cc(cc2)F)Cc1ncccc1C(=O)O
• InChI: InChI=1S/C16H15FN4O2/c1-21(8-14-11(16(22)23)3-2-6-18-14)9-15-19-12-5-4-10(17)7-13(12)20-15/h2-7H,8-9H2,1H3,(H,19,20)(H,22,23)
• InChIKey: VMLIESWBLHCVSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl)amino}methyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-({[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl](methyl)amino}methyl)pyridine-3-carboxylic acid
• Synonyms: 2-{[[(6-fluoro-1H-benzimidazol-2-yl)methyl](methyl)amino]methyl}nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.825863
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4421828
• LogD (pH = 7.4): -1.5278876
• Log P: -0.3614151
• Molar Refractivity: 82.2443 cm^3
• Polarizability: 32.37684 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.75
• LOG S: -2.98
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 5