3-[1-(5-aminopyridin-3-yl)-1H-imidazol-2-yl]benzoic acid

• ChemBase ID: 666470
• Molecular Formular: C15H12N4O2
• Molecular Mass: 280.28138
• Monoisotopic Mass: 280.09602564
• SMILES: n1(c(ncc1)c1cc(C(=O)O)ccc1)c1cc(N)cnc1
• Canonical SMILES: Nc1cncc(c1)n1ccnc1c1cccc(c1)C(=O)O
• InChI: InChI=1S/C15H12N4O2/c16-12-7-13(9-17-8-12)19-5-4-18-14(19)10-2-1-3-11(6-10)15(20)21/h1-9H,16H2,(H,20,21)
• InChIKey: TVTHGJHTANUTMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(5-aminopyridin-3-yl)-1H-imidazol-2-yl]benzoic acid
• IUPAC Traditional name: 3-[1-(5-aminopyridin-3-yl)imidazol-2-yl]benzoic acid
• Synonyms: 3-[1-(5-aminopyridin-3-yl)-1H-imidazol-2-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8728771
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.112449296
• LogD (pH = 7.4): -1.080647
• Log P: -0.12060911
• Molar Refractivity: 98.9077 cm^3
• Polarizability: 30.246191 Å^3
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.14
• LOG S: -3.07
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 3