1-[2-({7-methylpyrazolo[1,5-a]pyrimidin-6-yl}formamido)ethyl]piperidine-3-carboxamide

• ChemBase ID: 575332
• Molecular Formular: C16H22N6O2
• Molecular Mass: 330.38488
• Monoisotopic Mass: 330.18042397
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C16H22N6O2/c1-11-13(9-19-14-4-5-20-22(11)14)16(24)18-6-8-21-7-2-3-12(10-21)15(17)23/h4-5,9,12H,2-3,6-8,10H2,1H3,(H2,17,23)(H,18,24)
• InChIKey: WQHZBQJVUBMYIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({7-methylpyrazolo[1,5-a]pyrimidin-6-yl}formamido)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[2-({7-methylpyrazolo[1,5-a]pyrimidin-6-yl}formamido)ethyl]piperidine-3-carboxamide
• Synonyms: N-{2-[3-(aminocarbonyl)piperidin-1-yl]ethyl}-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.695197
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.1762698
• LogD (pH = 7.4): -1.4051901
• Log P: -0.63242966
• Molar Refractivity: 100.9676 cm^3
• Polarizability: 33.772728 Å^3
• Polar Surface Area: 105.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.21
• LOG S: -1.89
• Polar Surface Area: 105.62 Å^2
• Rotatable Bonds: 5