{[3-(azonane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl}diethylamine

• ChemBase ID: 575229
• Molecular Formular: C20H31N5O
• Molecular Mass: 357.49304
• Monoisotopic Mass: 357.25286064
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CCCCCCCC1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCCCCCCC1)CC
• InChI: InChI=1S/C20H31N5O/c1-3-23(4-2)15-17-13-21-19-18(14-22-25(19)16-17)20(26)24-11-9-7-5-6-8-10-12-24/h13-14,16H,3-12,15H2,1-2H3
• InChIKey: GTBNPCWLLBEHLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(azonane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl}diethylamine
• IUPAC Traditional name: {[3-(azonane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl}diethylamine
• Synonyms: N-{[3-(azonan-1-ylcarbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl}-N-ethylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.03455423
• LogD (pH = 7.4): 1.7258729
• Log P: 2.7900498
• Molar Refractivity: 116.6303 cm^3
• Polarizability: 39.962082 Å^3
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.29
• LOG S: -2.91
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 5