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

• ChemBase ID: 783686
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: c1(cc(c2nc(ncc2)NCC2COCCC2)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCC1CCCOC1
• InChI: InChI=1S/C19H23N3O4/c1-2-26-17-6-5-14(10-15(17)18(23)24)16-7-8-20-19(22-16)21-11-13-4-3-9-25-12-13/h5-8,10,13H,2-4,9,11-12H2,1H3,(H,23,24)(H,20,21,22)
• InChIKey: RHDCRKREJVCTOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3836381
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.6575056
• LogD (pH = 7.4): -0.7841572
• Log P: 1.7240237
• Molar Refractivity: 99.289 cm^3
• Polarizability: 38.32622 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: 2.26
• LOG S: -3.74
• Polar Surface Area: 93.57 Å^2
• Rotatable Bonds: 7