5-[2-(cyclopropylamino)pyrimidin-4-yl]-2-ethoxybenzoic acid

• ChemBase ID: 689365
• Molecular Formular: C16H17N3O3
• Molecular Mass: 299.32448
• Monoisotopic Mass: 299.12699142
• SMILES: c1(cc(c2nc(NC3CC3)ncc2)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NC1CC1
• InChI: InChI=1S/C16H17N3O3/c1-2-22-14-6-3-10(9-12(14)15(20)21)13-7-8-17-16(19-13)18-11-4-5-11/h3,6-9,11H,2,4-5H2,1H3,(H,20,21)(H,17,18,19)
• InChIKey: UCUUPJQBKSFUSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(cyclopropylamino)pyrimidin-4-yl]-2-ethoxybenzoic acid
• IUPAC Traditional name: 5-[2-(cyclopropylamino)pyrimidin-4-yl]-2-ethoxybenzoic acid
• Synonyms: 5-[2-(cyclopropylamino)pyrimidin-4-yl]-2-ethoxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3754485
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.6591875
• LogD (pH = 7.4): -0.78247494
• Log P: 1.73942
• Molar Refractivity: 83.3055 cm^3
• Polarizability: 32.105316 Å^3
• Polar Surface Area: 84.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.23
• LOG S: -3.29
• Polar Surface Area: 84.34 Å^2
• Rotatable Bonds: 6