2-[5-(2-methylpyrimidin-5-yl)-4-phenyl-1H-imidazol-1-yl]acetic acid

• ChemBase ID: 323456
• Molecular Formular: C16H14N4O2
• Molecular Mass: 294.30796
• Monoisotopic Mass: 294.11167571
• SMILES: n1(c(c(nc1)c1ccccc1)c1cnc(nc1)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1cnc(c1c1cnc(nc1)C)c1ccccc1
• InChI: InChI=1S/C16H14N4O2/c1-11-17-7-13(8-18-11)16-15(12-5-3-2-4-6-12)19-10-20(16)9-14(21)22/h2-8,10H,9H2,1H3,(H,21,22)
• InChIKey: YPSJTWXLQVLBGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(2-methylpyrimidin-5-yl)-4-phenyl-1H-imidazol-1-yl]acetic acid
• IUPAC Traditional name: [5-(2-methylpyrimidin-5-yl)-4-phenylimidazol-1-yl]acetic acid
• Synonyms: [5-(2-methyl-5-pyrimidinyl)-4-phenyl-1H-imidazol-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8388698
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.15667737
• LogD (pH = 7.4): -1.4048418
• Log P: 0.42046976
• Molar Refractivity: 81.0607 cm^3
• Polarizability: 33.218754 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.3
• LOG S: -2.92
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4