2-ethoxy-5-(2-ethylpyrimidin-4-yl)benzoic acid

• ChemBase ID: 559054
• Molecular Formular: C15H16N2O3
• Molecular Mass: 272.29914
• Monoisotopic Mass: 272.11609238
• SMILES: c1(cc(c2nc(ncc2)CC)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)CC
• InChI: InChI=1S/C15H16N2O3/c1-3-14-16-8-7-12(17-14)10-5-6-13(20-4-2)11(9-10)15(18)19/h5-9H,3-4H2,1-2H3,(H,18,19)
• InChIKey: WNWDAERJHZOKOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-5-(2-ethylpyrimidin-4-yl)benzoic acid
• IUPAC Traditional name: 2-ethoxy-5-(2-ethylpyrimidin-4-yl)benzoic acid
• Synonyms: 2-ethoxy-5-(2-ethylpyrimidin-4-yl)benzoic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 2.28
• LOG S: -3.13
• Polar Surface Area: 72.31 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 3.7037916
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0675025
• LogD (pH = 7.4): -0.41159245
• Log P: 2.579799
• Molar Refractivity: 75.2058 cm^3
• Polarizability: 29.773808 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 5