6-(2-aminoethyl)-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-2-methylpyrimidin-4-amine

• ChemBase ID: 458782
• Molecular Formular: C12H18N6O2
• Molecular Mass: 278.31032
• Monoisotopic Mass: 278.14912385
• SMILES: n1c(noc1COC)CNc1nc(nc(c1)CCN)C
• Canonical SMILES: NCCc1cc(NCc2noc(n2)COC)nc(n1)C
• InChI: InChI=1S/C12H18N6O2/c1-8-15-9(3-4-13)5-10(16-8)14-6-11-17-12(7-19-2)20-18-11/h5H,3-4,6-7,13H2,1-2H3,(H,14,15,16)
• InChIKey: WKPWEUNJBOQJDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-aminoethyl)-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-2-methylpyrimidin-4-amine
• IUPAC Traditional name: 6-(2-aminoethyl)-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-2-methylpyrimidin-4-amine
• Synonyms: 6-(2-aminoethyl)-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-2-methylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 111.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 16.89686
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.1527288
• LogD (pH = 7.4): -1.9210718
• Log P: 0.21976581
• Molar Refractivity: 76.1381 cm^3
• Polarizability: 27.561537 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 111.98 Å^2
• Rotatable Bonds: 7
• H Acceptors: 7
• H Donor: 2
• Log P: -1.13
• LOG S: -0.04