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

• ChemBase ID: 756941
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: c1(cc(c2nc(ncc2)NCC2COCC2)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCC1COCC1
• InChI: InChI=1S/C18H21N3O4/c1-2-25-16-4-3-13(9-14(16)17(22)23)15-5-7-19-18(21-15)20-10-12-6-8-24-11-12/h3-5,7,9,12H,2,6,8,10-11H2,1H3,(H,22,23)(H,19,20,21)
• InChIKey: CGEKGUHJGWJIOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3836346
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.21293664
• LogD (pH = 7.4): -1.2287261
• Log P: 1.2794609
• Molar Refractivity: 94.688 cm^3
• Polarizability: 36.4874 Å^3
• Polar Surface Area: 93.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.87
• LOG S: -3.3
• Polar Surface Area: 93.57 Å^2
• Rotatable Bonds: 7