1-(5-ethyl-2-methylpyrimidin-4-yl)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-amine

• ChemBase ID: 574817
• Molecular Formular: C22H28N6
• Molecular Mass: 376.49792
• Monoisotopic Mass: 376.23754493
• SMILES: c1(nc(ncc1CC)C)N1CCC(NCc2ccc(n3nccc3)cc2)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)NCc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C22H28N6/c1-3-19-16-23-17(2)26-22(19)27-13-9-20(10-14-27)24-15-18-5-7-21(8-6-18)28-12-4-11-25-28/h4-8,11-12,16,20,24H,3,9-10,13-15H2,1-2H3
• InChIKey: PRPJDQIXJXRWCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-amine
• IUPAC Traditional name: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-{[4-(pyrazol-1-yl)phenyl]methyl}piperidin-4-amine
• Synonyms: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-[4-(1H-pyrazol-1-yl)benzyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.31600618
• LogD (pH = 7.4): 1.3161812
• Log P: 3.6498992
• Molar Refractivity: 114.8617 cm^3
• Polarizability: 43.578003 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.98
• LOG S: -3.48
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 6