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

• ChemBase ID: 680244
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: c1(cc(c2nc(ncc2)NCCc2ccncc2)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCCc1ccncc1
• InChI: InChI=1S/C20H20N4O3/c1-2-27-18-4-3-15(13-16(18)19(25)26)17-8-12-23-20(24-17)22-11-7-14-5-9-21-10-6-14/h3-6,8-10,12-13H,2,7,11H2,1H3,(H,25,26)(H,22,23,24)
• InChIKey: LWCYGTBEOLXQHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-5-(2-{[2-(pyridin-4-yl)ethyl]amino}pyrimidin-4-yl)benzoic acid
• IUPAC Traditional name: 2-ethoxy-5-(2-{[2-(pyridin-4-yl)ethyl]amino}pyrimidin-4-yl)benzoic acid
• Synonyms: 2-ethoxy-5-{2-[(2-pyridin-4-ylethyl)amino]pyrimidin-4-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3804662
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.4682475
• LogD (pH = 7.4): 0.018635659
• Log P: 1.6047707
• Molar Refractivity: 103.305 cm^3
• Polarizability: 39.60784 Å^3
• Polar Surface Area: 97.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.57
• LOG S: -2.75
• Polar Surface Area: 97.23 Å^2
• Rotatable Bonds: 8