1-[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]-4-(pyridin-2-ylmethyl)-1,4-diazepane

• ChemBase ID: 687992
• Molecular Formular: C22H26N6O2
• Molecular Mass: 406.48084
• Monoisotopic Mass: 406.2117241
• SMILES: c1(nc(c2c(OC)cccc2OC)cnn1)N1CCN(Cc2ncccc2)CCC1
• Canonical SMILES: COc1cccc(c1c1cnnc(n1)N1CCCN(CC1)Cc1ccccn1)OC
• InChI: InChI=1S/C22H26N6O2/c1-29-19-8-5-9-20(30-2)21(19)18-15-24-26-22(25-18)28-12-6-11-27(13-14-28)16-17-7-3-4-10-23-17/h3-5,7-10,15H,6,11-14,16H2,1-2H3
• InChIKey: IBQINNSPMSIMHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]-4-(pyridin-2-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]-4-(pyridin-2-ylmethyl)-1,4-diazepane
• Synonyms: 1-[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]-4-(2-pyridinylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 0.33866963
• LogD (pH = 7.4): 1.845253
• Log P: 2.0698805
• Molar Refractivity: 117.4998 cm^3
• Polarizability: 45.33483 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: -2.8
• Polar Surface Area: 76.5 Å^2
• Rotatable Bonds: 4