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

• ChemBase ID: 632150
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: n1c(c(n(c1)CCCCC(=O)O)c1cnc(nc1)C)c1ccccc1
• Canonical SMILES: OC(=O)CCCCn1cnc(c1c1cnc(nc1)C)c1ccccc1
• InChI: InChI=1S/C19H20N4O2/c1-14-20-11-16(12-21-14)19-18(15-7-3-2-4-8-15)22-13-23(19)10-6-5-9-17(24)25/h2-4,7-8,11-13H,5-6,9-10H2,1H3,(H,24,25)
• InChIKey: IDWYTLKQNQZYJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1922793
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2524616
• LogD (pH = 7.4): -0.3629844
• Log P: 1.5009546
• Molar Refractivity: 95.1161 cm^3
• Polarizability: 38.672832 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.98
• LOG S: -3.8
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 7