1-(2-{[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}ethyl)piperidin-2-one

• ChemBase ID: 559467
• Molecular Formular: C17H25N5O
• Molecular Mass: 315.4133
• Monoisotopic Mass: 315.20591045
• SMILES: n12c(nc(cc1NCCN1C(=O)CCCC1)C(C)C)cc(n2)C
• Canonical SMILES: O=C1CCCCN1CCNc1cc(nc2n1nc(c2)C)C(C)C
• InChI: InChI=1S/C17H25N5O/c1-12(2)14-11-15(22-16(19-14)10-13(3)20-22)18-7-9-21-8-5-4-6-17(21)23/h10-12,18H,4-9H2,1-3H3
• InChIKey: YFJQOLLTVLUMBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}ethyl)piperidin-2-one
• IUPAC Traditional name: 1-[2-({5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]piperidin-2-one
• Synonyms: 1-{2-[(5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl}-2-piperidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6380414
• LogD (pH = 7.4): 1.63841
• Log P: 1.6384147
• Molar Refractivity: 101.3917 cm^3
• Polarizability: 34.10575 Å^3
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.42
• LOG S: -3.57
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 5