1-(5-ethyl-2-methylpyrimidin-4-yl)-N-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}piperidin-4-amine

• ChemBase ID: 360011
• Molecular Formular: C19H25N9
• Molecular Mass: 379.4621
• Monoisotopic Mass: 379.22329185
• SMILES: c1(nc([nH]n1)CNC1CCN(c2nc(ncc2CC)C)CC1)c1nccnc1
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)NCc1[nH]nc(n1)c1cnccn1)C
• InChI: InChI=1S/C19H25N9/c1-3-14-10-22-13(2)24-19(14)28-8-4-15(5-9-28)23-12-17-25-18(27-26-17)16-11-20-6-7-21-16/h6-7,10-11,15,23H,3-5,8-9,12H2,1-2H3,(H,25,26,27)
• InChIKey: GPDWYATYOFQRTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}piperidin-4-amine
• IUPAC Traditional name: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-{[5-(pyrazin-2-yl)-2H-1,2,4-triazol-3-yl]methyl}piperidin-4-amine
• Synonyms: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.431412
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.28608
• LogD (pH = 7.4): 1.0397936
• Log P: 1.304276
• Molar Refractivity: 119.4138 cm^3
• Polarizability: 40.91573 Å^3
• Polar Surface Area: 108.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.1
• LOG S: -1.9
• Polar Surface Area: 108.4 Å^2
• Rotatable Bonds: 6