1-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one

• ChemBase ID: 654141
• Molecular Formular: C16H22N6O
• Molecular Mass: 314.38548
• Monoisotopic Mass: 314.18550935
• SMILES: c12n(c(nn1)C)C(CN(C(=O)CN(Cc1ccncc1)C)C2)C
• Canonical SMILES: CN(CC(=O)N1CC(C)n2c(C1)nnc2C)Cc1ccncc1
• InChI: InChI=1S/C16H22N6O/c1-12-8-21(10-15-19-18-13(2)22(12)15)16(23)11-20(3)9-14-4-6-17-7-5-14/h4-7,12H,8-11H2,1-3H3
• InChIKey: JXUPWCNRWYBLFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one
• IUPAC Traditional name: 1-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
• Synonyms: 2-(3,5-dimethyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-N-methyl-2-oxo-N-(pyridin-4-ylmethyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.2455275
• LogD (pH = 7.4): -0.98296404
• Log P: -0.8741283
• Molar Refractivity: 89.0418 cm^3
• Polarizability: 33.46528 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.18
• LOG S: -1.35
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4