2-methoxy-3-[3-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyrazine

• ChemBase ID: 666960
• Molecular Formular: C17H19N7O
• Molecular Mass: 337.37906
• Monoisotopic Mass: 337.16510826
• SMILES: n12c(nnc1CCN(c1c(nccn1)OC)CC2)Cc1cnccc1
• Canonical SMILES: COc1nccnc1N1CCn2c(CC1)nnc2Cc1cccnc1
• InChI: InChI=1S/C17H19N7O/c1-25-17-16(19-6-7-20-17)23-8-4-14-21-22-15(24(14)10-9-23)11-13-3-2-5-18-12-13/h2-3,5-7,12H,4,8-11H2,1H3
• InChIKey: LIZRMZBYSXDKMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-3-[3-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyrazine
• IUPAC Traditional name: 2-methoxy-3-[3-(pyridin-3-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyrazine
• Synonyms: 7-(3-methoxy-2-pyrazinyl)-3-(3-pyridinylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.26641777
• LogD (pH = 7.4): 0.4222848
• Log P: 0.42480248
• Molar Refractivity: 95.0064 cm^3
• Polarizability: 34.693356 Å^3
• Polar Surface Area: 81.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.77
• LOG S: -1.02
• Polar Surface Area: 81.85 Å^2
• Rotatable Bonds: 4