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

• ChemBase ID: 543065
• Molecular Formular: C16H24N6O
• Molecular Mass: 316.40136
• Monoisotopic Mass: 316.20115942
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CCNCC1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCNCC1)CC
• InChI: InChI=1S/C16H24N6O/c1-3-20(4-2)11-13-9-18-15-14(10-19-22(15)12-13)16(23)21-7-5-17-6-8-21/h9-10,12,17H,3-8,11H2,1-2H3
• InChIKey: YEPYJPXJUGBGQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl({[3-(piperazine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl})amine
• IUPAC Traditional name: diethyl({[3-(piperazine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl})amine
• Synonyms: N-ethyl-N-{[3-(piperazin-1-ylcarbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl}ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.0285645
• LogD (pH = 7.4): -1.5542474
• Log P: 0.07004937
• Molar Refractivity: 101.4407 cm^3
• Polarizability: 34.129623 Å^3
• Polar Surface Area: 65.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.99
• LOG S: -1.12
• Polar Surface Area: 65.77 Å^2
• Rotatable Bonds: 5