3-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)piperidin-2-one

• ChemBase ID: 851979
• Molecular Formular: C17H17N5O
• Molecular Mass: 307.34978
• Monoisotopic Mass: 307.14331019
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)NC1C(=O)NCCC1
• Canonical SMILES: O=C1NCCCC1Nc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C17H17N5O/c23-17-13(7-4-9-18-17)20-16-11-14(12-5-2-1-3-6-12)21-15-8-10-19-22(15)16/h1-3,5-6,8,10-11,13,20H,4,7,9H2,(H,18,23)
• InChIKey: DRLZJTZZGFKOPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)piperidin-2-one
• IUPAC Traditional name: 3-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)piperidin-2-one
• Synonyms: 3-[(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.999522
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7605494
• LogD (pH = 7.4): 1.7605873
• Log P: 1.7605879
• Molar Refractivity: 98.0747 cm^3
• Polarizability: 34.16009 Å^3
• Polar Surface Area: 71.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.7
• LOG S: -2.04
• Polar Surface Area: 71.32 Å^2
• Rotatable Bonds: 3