2-(2-{[methyl(oxan-4-yl)amino]methyl}-4-(pyrimidin-2-yl)phenoxy)acetic acid

• ChemBase ID: 845270
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: c1(CN(C2CCOCC2)C)cc(c2ncccn2)ccc1OCC(=O)O
• Canonical SMILES: CN(C1CCOCC1)Cc1cc(ccc1OCC(=O)O)c1ncccn1
• InChI: InChI=1S/C19H23N3O4/c1-22(16-5-9-25-10-6-16)12-15-11-14(19-20-7-2-8-21-19)3-4-17(15)26-13-18(23)24/h2-4,7-8,11,16H,5-6,9-10,12-13H2,1H3,(H,23,24)
• InChIKey: JETYHTRUUYWAQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[methyl(oxan-4-yl)amino]methyl}-4-(pyrimidin-2-yl)phenoxy)acetic acid
• IUPAC Traditional name: 2-{[methyl(oxan-4-yl)amino]methyl}-4-(pyrimidin-2-yl)phenoxyacetic acid
• Synonyms: (2-{[methyl(tetrahydro-2H-pyran-4-yl)amino]methyl}-4-pyrimidin-2-ylphenoxy)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.229821
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.358628
• LogD (pH = 7.4): -1.3698494
• Log P: -1.3577055
• Molar Refractivity: 107.6994 cm^3
• Polarizability: 38.065598 Å^3
• Polar Surface Area: 84.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.61
• LOG S: -5.25
• Polar Surface Area: 84.78 Å^2
• Rotatable Bonds: 7