5-(2H-1,3-benzodioxol-5-yl)-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,2,4-triazin-3-amine

• ChemBase ID: 678793
• Molecular Formular: C19H16N6O2
• Molecular Mass: 360.36934
• Monoisotopic Mass: 360.13347378
• SMILES: n12c(nc(c1)CNc1nc(c3cc4c(OCO4)cc3)cnn1)ccc(c2)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)CNc1nncc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H16N6O2/c1-12-2-5-18-22-14(10-25(18)9-12)7-20-19-23-15(8-21-24-19)13-3-4-16-17(6-13)27-11-26-16/h2-6,8-10H,7,11H2,1H3,(H,20,23,24)
• InChIKey: ZEKCHGBTSWKJLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxol-5-yl)-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(2H-1,3-benzodioxol-5-yl)-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,2,4-triazin-3-amine
• Synonyms: 5-(1,3-benzodioxol-5-yl)-N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.894743
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.24536
• LogD (pH = 7.4): 1.9561982
• Log P: 1.9835088
• Molar Refractivity: 102.2665 cm^3
• Polarizability: 38.36417 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.64
• LOG S: -4.5
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 4