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

• ChemBase ID: 449969
• Molecular Formular: C17H26N6
• Molecular Mass: 314.42854
• Monoisotopic Mass: 314.22189486
• SMILES: c1(ncc(cn1)CN(CCn1nccc1)CC)N1CCCCC1
• Canonical SMILES: CCN(Cc1cnc(nc1)N1CCCCC1)CCn1cccn1
• InChI: InChI=1S/C17H26N6/c1-2-21(11-12-23-10-6-7-20-23)15-16-13-18-17(19-14-16)22-8-4-3-5-9-22/h6-7,10,13-14H,2-5,8-9,11-12,15H2,1H3
• InChIKey: LRUVDPNBYDQLLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.1314517
• LogD (pH = 7.4): 1.6142015
• Log P: 2.2147171
• Molar Refractivity: 105.5226 cm^3
• Polarizability: 35.209015 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.72
• LOG S: -2.81
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 7