1-[2-({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]piperidine-3-carboxamide

• ChemBase ID: 376048
• Molecular Formular: C16H24N6O
• Molecular Mass: 316.40136
• Monoisotopic Mass: 316.20115942
• SMILES: n12c(nc(cc1NCCN1CC(C(=O)N)CCC1)C)cc(n2)C
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNc1cc(C)nc2n1nc(c2)C
• InChI: InChI=1S/C16H24N6O/c1-11-8-14(22-15(19-11)9-12(2)20-22)18-5-7-21-6-3-4-13(10-21)16(17)23/h8-9,13,18H,3-7,10H2,1-2H3,(H2,17,23)
• InChIKey: DYAWDVANFBMWME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[2-({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]piperidine-3-carboxamide
• Synonyms: 1-{2-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.116465
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.130261
• LogD (pH = 7.4): -1.4349173
• Log P: -0.08149789
• Molar Refractivity: 100.4729 cm^3
• Polarizability: 33.79747 Å^3
• Polar Surface Area: 88.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.78
• LOG S: -2.17
• Polar Surface Area: 88.55 Å^2
• Rotatable Bonds: 5