5-(1-benzofuran-2-yl)-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,2,4-triazin-3-amine

• ChemBase ID: 770392
• Molecular Formular: C20H16N6O
• Molecular Mass: 356.38064
• Monoisotopic Mass: 356.13855916
• SMILES: n12c(nc(c1)CNc1nc(c3oc4c(c3)cccc4)cnn1)cccc2C
• Canonical SMILES: Cc1cccc2n1cc(n2)CNc1nncc(n1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C20H16N6O/c1-13-5-4-8-19-23-15(12-26(13)19)10-21-20-24-16(11-22-25-20)18-9-14-6-2-3-7-17(14)27-18/h2-9,11-12H,10H2,1H3,(H,21,24,25)
• InChIKey: XMFMQGMVVIGLCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-benzofuran-2-yl)-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(1-benzofuran-2-yl)-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,2,4-triazin-3-amine
• Synonyms: 5-(1-benzofuran-2-yl)-N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.629147
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5586327
• LogD (pH = 7.4): 2.1097994
• Log P: 2.1255398
• Molar Refractivity: 105.3267 cm^3
• Polarizability: 40.31776 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.71
• LOG S: -5.64
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 4