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

• ChemBase ID: 754879
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1(cc(c2nc(ncc2)NCC2CCNCC2)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCC1CCNCC1
• InChI: InChI=1S/C19H24N4O3/c1-2-26-17-4-3-14(11-15(17)18(24)25)16-7-10-21-19(23-16)22-12-13-5-8-20-9-6-13/h3-4,7,10-11,13,20H,2,5-6,8-9,12H2,1H3,(H,24,25)(H,21,22,23)
• InChIKey: IIWXIERRKNHTRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3838494
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.29487786
• LogD (pH = 7.4): -0.2766956
• Log P: -0.27679422
• Molar Refractivity: 101.0687 cm^3
• Polarizability: 39.155262 Å^3
• Polar Surface Area: 96.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.34
• LOG S: -3.8
• Polar Surface Area: 96.37 Å^2
• Rotatable Bonds: 7