2-ethoxy-5-{2-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrimidin-4-yl}benzoic acid

• ChemBase ID: 737920
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: c1(cc(c2nc(ncc2)NCC(CO)(C)C)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCC(CO)(C)C
• InChI: InChI=1S/C18H23N3O4/c1-4-25-15-6-5-12(9-13(15)16(23)24)14-7-8-19-17(21-14)20-10-18(2,3)11-22/h5-9,22H,4,10-11H2,1-3H3,(H,23,24)(H,19,20,21)
• InChIKey: FHUOVSBRUWXJCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3829672
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.5356483
• LogD (pH = 7.4): -0.90601456
• Log P: 1.6033334
• Molar Refractivity: 96.0113 cm^3
• Polarizability: 37.139973 Å^3
• Polar Surface Area: 104.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.15
• LOG S: -3.56
• Polar Surface Area: 104.57 Å^2
• Rotatable Bonds: 8