1-[2-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]piperidine-3-carboxamide

• ChemBase ID: 317179
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: n12c(nc(cc1NCCN1CC(C(=O)N)CCC1)c1ccccc1)ccn2
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C20H24N6O/c21-20(27)16-7-4-11-25(14-16)12-10-22-19-13-17(15-5-2-1-3-6-15)24-18-8-9-23-26(18)19/h1-3,5-6,8-9,13,16,22H,4,7,10-12,14H2,(H2,21,27)
• InChIKey: GUWBGHCUMCREMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[2-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]piperidine-3-carboxamide
• Synonyms: 1-{2-[(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.336208
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4468138
• LogD (pH = 7.4): 0.19880196
• Log P: 1.6888374
• Molar Refractivity: 116.0541 cm^3
• Polarizability: 41.21677 Å^3
• Polar Surface Area: 88.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.68
• LOG S: -3.29
• Polar Surface Area: 88.55 Å^2
• Rotatable Bonds: 6