2-ethoxy-5-[2-(propylamino)pyrimidin-4-yl]benzoic acid

• ChemBase ID: 551043
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: c1(cc(c2nc(ncc2)NCCC)ccc1OCC)C(=O)O
• Canonical SMILES: CCCNc1nccc(n1)c1ccc(c(c1)C(=O)O)OCC
• InChI: InChI=1S/C16H19N3O3/c1-3-8-17-16-18-9-7-13(19-16)11-5-6-14(22-4-2)12(10-11)15(20)21/h5-7,9-10H,3-4,8H2,1-2H3,(H,20,21)(H,17,18,19)
• InChIKey: LKUPVBWJFFODED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-5-[2-(propylamino)pyrimidin-4-yl]benzoic acid
• IUPAC Traditional name: 2-ethoxy-5-[2-(propylamino)pyrimidin-4-yl]benzoic acid
• Synonyms: 2-ethoxy-5-[2-(propylamino)pyrimidin-4-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3845937
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0735594
• LogD (pH = 7.4): -0.36810312
• Log P: 2.138401
• Molar Refractivity: 85.3669 cm^3
• Polarizability: 32.832115 Å^3
• Polar Surface Area: 84.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.93
• LOG S: -3.9
• Polar Surface Area: 84.34 Å^2
• Rotatable Bonds: 7