2-(2-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-4-(pyridin-2-yl)phenoxy)acetic acid

• ChemBase ID: 355160
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: c1(cc(c2ncccc2)ccc1OCC(=O)O)CN(Cc1ncc[nH]1)C
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1cc(ccc1OCC(=O)O)c1ccccn1
• InChI: InChI=1S/C19H20N4O3/c1-23(12-18-21-8-9-22-18)11-15-10-14(16-4-2-3-7-20-16)5-6-17(15)26-13-19(24)25/h2-10H,11-13H2,1H3,(H,21,22)(H,24,25)
• InChIKey: AGDVQGFWLIGBPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-4-(pyridin-2-yl)phenoxy)acetic acid
• IUPAC Traditional name: 2-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-4-(pyridin-2-yl)phenoxyacetic acid
• Synonyms: (2-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-4-pyridin-2-ylphenoxy)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.004296
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.1233257
• LogD (pH = 7.4): -0.74368703
• Log P: 0.067844704
• Molar Refractivity: 96.6502 cm^3
• Polarizability: 38.69672 Å^3
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.14
• LOG S: -4.81
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 8