2-ethoxy-5-{2-[(1-methylpiperidin-3-yl)amino]pyrimidin-4-yl}benzoic acid

• ChemBase ID: 589206
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1(cc(c2nc(ncc2)NC2CN(CCC2)C)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NC1CCCN(C1)C
• InChI: InChI=1S/C19H24N4O3/c1-3-26-17-7-6-13(11-15(17)18(24)25)16-8-9-20-19(22-16)21-14-5-4-10-23(2)12-14/h6-9,11,14H,3-5,10,12H2,1-2H3,(H,24,25)(H,20,21,22)
• InChIKey: IKYJDFSHGURNCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-5-{2-[(1-methylpiperidin-3-yl)amino]pyrimidin-4-yl}benzoic acid
• IUPAC Traditional name: 2-ethoxy-5-{2-[(1-methylpiperidin-3-yl)amino]pyrimidin-4-yl}benzoic acid
• Synonyms: 2-ethoxy-5-{2-[(1-methylpiperidin-3-yl)amino]pyrimidin-4-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6628895
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.1572307
• LogD (pH = 7.4): -0.19126166
• Log P: -0.15472884
• Molar Refractivity: 101.3246 cm^3
• Polarizability: 39.155178 Å^3
• Polar Surface Area: 87.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.51
• LOG S: -3.94
• Polar Surface Area: 87.58 Å^2
• Rotatable Bonds: 6