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

• ChemBase ID: 474771
• Molecular Formular: C17H20N2O3
• Molecular Mass: 300.3523
• Monoisotopic Mass: 300.14739251
• SMILES: c1(cc(c2nc(ncc2)C(C)(C)C)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)C(C)(C)C
• InChI: InChI=1S/C17H20N2O3/c1-5-22-14-7-6-11(10-12(14)15(20)21)13-8-9-18-16(19-13)17(2,3)4/h6-10H,5H2,1-4H3,(H,20,21)
• InChIKey: MSQDRTSMAGBZKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6455488
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.194058
• LogD (pH = 7.4): 0.714658
• Log P: 3.8404384
• Molar Refractivity: 84.2813 cm^3
• Polarizability: 33.457584 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.98
• LOG S: -3.94
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 5