5-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]methyl}-4,6-dimethylpyrimidin-2-amine

• ChemBase ID: 777843
• Molecular Formular: C17H18N6O2
• Molecular Mass: 338.36382
• Monoisotopic Mass: 338.14912385
• SMILES: c1(n(ncn1)c1cc2c(OCCO2)cc1)Cc1c(nc(nc1C)N)C
• Canonical SMILES: Nc1nc(C)c(c(n1)C)Cc1ncnn1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H18N6O2/c1-10-13(11(2)22-17(18)21-10)8-16-19-9-20-23(16)12-3-4-14-15(7-12)25-6-5-24-14/h3-4,7,9H,5-6,8H2,1-2H3,(H2,18,21,22)
• InChIKey: NHQBPANBQUCBGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]methyl}-4,6-dimethylpyrimidin-2-amine
• IUPAC Traditional name: 5-{[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl}-4,6-dimethylpyrimidin-2-amine
• Synonyms: 5-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]methyl}-4,6-dimethylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.058235
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.93933856
• LogD (pH = 7.4): 1.0308676
• Log P: 1.0321718
• Molar Refractivity: 94.2075 cm^3
• Polarizability: 35.077747 Å^3
• Polar Surface Area: 100.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.5
• LOG S: -2.95
• Polar Surface Area: 100.97 Å^2
• Rotatable Bonds: 3