2-ethoxy-5-{2-[(1-propanoylpiperidin-4-yl)amino]pyrimidin-4-yl}benzoic acid

• ChemBase ID: 573694
• Molecular Formular: C21H26N4O4
• Molecular Mass: 398.45554
• Monoisotopic Mass: 398.19540533
• SMILES: c1(cc(c2nc(ncc2)NC2CCN(C(=O)CC)CC2)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NC1CCN(CC1)C(=O)CC
• InChI: InChI=1S/C21H26N4O4/c1-3-19(26)25-11-8-15(9-12-25)23-21-22-10-7-17(24-21)14-5-6-18(29-4-2)16(13-14)20(27)28/h5-7,10,13,15H,3-4,8-9,11-12H2,1-2H3,(H,27,28)(H,22,23,24)
• InChIKey: OXMFQUZOKSBJTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-5-{2-[(1-propanoylpiperidin-4-yl)amino]pyrimidin-4-yl}benzoic acid
• IUPAC Traditional name: 2-ethoxy-5-{2-[(1-propanoylpiperidin-4-yl)amino]pyrimidin-4-yl}benzoic acid
• Synonyms: 2-ethoxy-5-{2-[(1-propionylpiperidin-4-yl)amino]pyrimidin-4-yl}benzoic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.15
• Polar Surface Area: 104.65 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 2
• Log P: 2.4

JChem

• Molar Refractivity: 110.4435 cm^3
• Polarizability: 42.529953 Å^3
• Polar Surface Area: 104.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 3.37521
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.14784352
• LogD (pH = 7.4): -1.2938187
• Log P: 1.2284766