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

• ChemBase ID: 784225
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c1(cc(c2nc(ncc2)NC2CCNCC2)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NC1CCNCC1
• InChI: InChI=1S/C18H22N4O3/c1-2-25-16-4-3-12(11-14(16)17(23)24)15-7-10-20-18(22-15)21-13-5-8-19-9-6-13/h3-4,7,10-11,13,19H,2,5-6,8-9H2,1H3,(H,23,24)(H,20,21,22)
• InChIKey: BCCFZXAKUHAXDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3751364
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.7544245
• LogD (pH = 7.4): -0.7378504
• Log P: -0.73756844
• Molar Refractivity: 96.2507 cm^3
• Polarizability: 37.314037 Å^3
• Polar Surface Area: 96.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.07
• LOG S: -3.46
• Polar Surface Area: 96.37 Å^2
• Rotatable Bonds: 6