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

• ChemBase ID: 522439
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: c1(cc(c2nc(ncc2)NCc2ccccc2)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCc1ccccc1
• InChI: InChI=1S/C20H19N3O3/c1-2-26-18-9-8-15(12-16(18)19(24)25)17-10-11-21-20(23-17)22-13-14-6-4-3-5-7-14/h3-12H,2,13H2,1H3,(H,24,25)(H,21,22,23)
• InChIKey: RGAFXMBYQZDCGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.371734
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9178711
• LogD (pH = 7.4): 0.47620958
• Log P: 3.0039654
• Molar Refractivity: 100.7069 cm^3
• Polarizability: 38.74418 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: 3.64
• LOG S: -4.86
• Polar Surface Area: 84.34 Å^2
• Rotatable Bonds: 7