N-phenyl-4-{[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}piperidine-1-carboxamide

• ChemBase ID: 323517
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: c1(n2c(nc(c1)C(C)C)ccn2)NC1CCN(C(=O)Nc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Nc1cc(nc2n1ncc2)C(C)C)Nc1ccccc1
• InChI: InChI=1S/C21H26N6O/c1-15(2)18-14-20(27-19(25-18)8-11-22-27)23-17-9-12-26(13-10-17)21(28)24-16-6-4-3-5-7-16/h3-8,11,14-15,17,23H,9-10,12-13H2,1-2H3,(H,24,28)
• InChIKey: HBZLSDTUMUCYFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-4-{[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}piperidine-1-carboxamide
• IUPAC Traditional name: 4-({5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-N-phenylpiperidine-1-carboxamide
• Synonyms: 4-[(5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-phenylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.424198
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7512872
• LogD (pH = 7.4): 2.7513325
• Log P: 2.7513335
• Molar Refractivity: 121.8677 cm^3
• Polarizability: 41.215546 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: 2.97
• LOG S: -4.5
• Polar Surface Area: 74.56 Å^2
• Rotatable Bonds: 4