1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-N-(3-hydroxypropyl)piperidine-3-carboxamide

• ChemBase ID: 371265
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: n12c(N3CC(C(=O)NCCCO)CCC3)cc(nc1ccn2)CC
• Canonical SMILES: OCCCNC(=O)C1CCCN(C1)c1cc(CC)nc2n1ncc2
• InChI: InChI=1S/C17H25N5O2/c1-2-14-11-16(22-15(20-14)6-8-19-22)21-9-3-5-13(12-21)17(24)18-7-4-10-23/h6,8,11,13,23H,2-5,7,9-10,12H2,1H3,(H,18,24)
• InChIKey: GEBAOQVYAKHBHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-N-(3-hydroxypropyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-N-(3-hydroxypropyl)piperidine-3-carboxamide
• Synonyms: 1-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(3-hydroxypropyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3040495
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.697776
• LogD (pH = 7.4): 0.6978222
• Log P: 0.6978228
• Molar Refractivity: 102.7784 cm^3
• Polarizability: 34.824806 Å^3
• Polar Surface Area: 82.76 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: 0.33
• LOG S: -3.21
• Polar Surface Area: 82.76 Å^2
• Rotatable Bonds: 6