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

• ChemBase ID: 728325
• Molecular Formular: C17H26N6
• Molecular Mass: 314.42854
• Monoisotopic Mass: 314.22189486
• SMILES: c1(ncc(cn1)CN(Cc1cn(nc1)C)CC)N1CCCCC1
• Canonical SMILES: CCN(Cc1cnn(c1)C)Cc1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C17H26N6/c1-3-22(14-16-11-20-21(2)12-16)13-15-9-18-17(19-10-15)23-7-5-4-6-8-23/h9-12H,3-8,13-14H2,1-2H3
• InChIKey: KESKWRBGMDGXKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl[(1-methyl-1H-pyrazol-4-yl)methyl]{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}amine
• IUPAC Traditional name: ethyl[(1-methylpyrazol-4-yl)methyl]{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}amine
• Synonyms: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.32733157
• LogD (pH = 7.4): 1.8782052
• Log P: 2.1374693
• Molar Refractivity: 106.0462 cm^3
• Polarizability: 35.205055 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.18
• LOG S: -2.35
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 6