5-(2-butylpyrimidin-4-yl)-2-ethoxybenzoic acid

• ChemBase ID: 689295
• Molecular Formular: C17H20N2O3
• Molecular Mass: 300.3523
• Monoisotopic Mass: 300.14739251
• SMILES: c1(cc(c2nc(ncc2)CCCC)ccc1OCC)C(=O)O
• Canonical SMILES: CCCCc1nccc(n1)c1ccc(c(c1)C(=O)O)OCC
• InChI: InChI=1S/C17H20N2O3/c1-3-5-6-16-18-10-9-14(19-16)12-7-8-15(22-4-2)13(11-12)17(20)21/h7-11H,3-6H2,1-2H3,(H,20,21)
• InChIKey: BQVWTNKSGKXOGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-butylpyrimidin-4-yl)-2-ethoxybenzoic acid
• IUPAC Traditional name: 5-(2-butylpyrimidin-4-yl)-2-ethoxybenzoic acid
• Synonyms: 5-(2-butylpyrimidin-4-yl)-2-ethoxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.695123
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9081509
• LogD (pH = 7.4): 0.4289004
• Log P: 3.4397326
• Molar Refractivity: 84.4078 cm^3
• Polarizability: 33.458237 Å^3
• Polar Surface Area: 72.31 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: 3.34
• LOG S: -4.24
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 7