diethyl({[3-(1,2,3,6-tetrahydropyridine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl})amine

• ChemBase ID: 479160
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CC=CCC1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCC=CC1)CC
• InChI: InChI=1S/C17H23N5O/c1-3-20(4-2)12-14-10-18-16-15(11-19-22(16)13-14)17(23)21-8-6-5-7-9-21/h5-6,10-11,13H,3-4,7-9,12H2,1-2H3
• InChIKey: PQGXZUSGNAXTHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl({[3-(1,2,3,6-tetrahydropyridine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl})amine
• IUPAC Traditional name: {[3-(3,6-dihydro-2H-pyridine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl}diethylamine
• Synonyms: N-{[3-(3,6-dihydropyridin-1(2H)-ylcarbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl}-N-ethylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5742677
• LogD (pH = 7.4): 0.1861604
• Log P: 1.2503296
• Molar Refractivity: 103.7899 cm^3
• Polarizability: 34.197617 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: -0.64
• LOG S: -2.25
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 5