(3-{2-[(trimethylpyrimidin-4-yl)amino]ethyl}-1,2,4-oxadiazol-5-yl)methanol

• ChemBase ID: 768379
• Molecular Formular: C12H17N5O2
• Molecular Mass: 263.29568
• Monoisotopic Mass: 263.13822481
• SMILES: n1c(onc1CCNc1nc(nc(c1C)C)C)CO
• Canonical SMILES: OCc1onc(n1)CCNc1nc(C)nc(c1C)C
• InChI: InChI=1S/C12H17N5O2/c1-7-8(2)14-9(3)15-12(7)13-5-4-10-16-11(6-18)19-17-10/h18H,4-6H2,1-3H3,(H,13,14,15)
• InChIKey: BSPIDFSUQNHPNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{2-[(trimethylpyrimidin-4-yl)amino]ethyl}-1,2,4-oxadiazol-5-yl)methanol
• IUPAC Traditional name: (3-{2-[(trimethylpyrimidin-4-yl)amino]ethyl}-1,2,4-oxadiazol-5-yl)methanol
• Synonyms: (3-{2-[(2,5,6-trimethylpyrimidin-4-yl)amino]ethyl}-1,2,4-oxadiazol-5-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.848761
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.30564946
• LogD (pH = 7.4): 0.9390554
• Log P: 1.0561867
• Molar Refractivity: 73.0684 cm^3
• Polarizability: 25.818672 Å^3
• Polar Surface Area: 96.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.5
• LOG S: -2.62
• Polar Surface Area: 96.96 Å^2
• Rotatable Bonds: 5