N-ethyl-4-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)piperidine-1-carboxamide

• ChemBase ID: 376128
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)NC1CCN(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)N1CCC(CC1)Nc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C20H24N6O/c1-2-21-20(27)25-12-9-16(10-13-25)23-19-14-17(15-6-4-3-5-7-15)24-18-8-11-22-26(18)19/h3-8,11,14,16,23H,2,9-10,12-13H2,1H3,(H,21,27)
• InChIKey: OPKFKNQSLOKVIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-4-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)piperidine-1-carboxamide
• IUPAC Traditional name: N-ethyl-4-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)piperidine-1-carboxamide
• Synonyms: N-ethyl-4-[(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.086404
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7487173
• LogD (pH = 7.4): 1.7487559
• Log P: 1.7487564
• Molar Refractivity: 116.0292 cm^3
• Polarizability: 40.821278 Å^3
• Polar Surface Area: 74.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.87
• LOG S: -4.31
• Polar Surface Area: 74.56 Å^2
• Rotatable Bonds: 4