5-(2,4-dimethoxyphenyl)-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,2,4-triazine

• ChemBase ID: 346153
• Molecular Formular: C21H24N6O2
• Molecular Mass: 392.45426
• Monoisotopic Mass: 392.19607404
• SMILES: c1(nc(c2c(cc(cc2)OC)OC)cnn1)N1CCN(Cc2ncccc2)CC1
• Canonical SMILES: COc1cc(OC)ccc1c1cnnc(n1)N1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C21H24N6O2/c1-28-17-6-7-18(20(13-17)29-2)19-14-23-25-21(24-19)27-11-9-26(10-12-27)15-16-5-3-4-8-22-16/h3-8,13-14H,9-12,15H2,1-2H3
• InChIKey: CEJQGJFHFBJGCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,4-dimethoxyphenyl)-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,2,4-triazine
• IUPAC Traditional name: 5-(2,4-dimethoxyphenyl)-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,2,4-triazine
• Synonyms: 5-(2,4-dimethoxyphenyl)-3-[4-(2-pyridinylmethyl)-1-piperazinyl]-1,2,4-triazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 1.216885
• LogD (pH = 7.4): 1.9822578
• Log P: 2.0099206
• Molar Refractivity: 112.6344 cm^3
• Polarizability: 43.485157 Å^3
• Polar Surface Area: 76.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.0
• LOG S: -2.25
• Polar Surface Area: 76.5 Å^2
• Rotatable Bonds: 4