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

• ChemBase ID: 654188
• Molecular Formular: C17H26N6O
• Molecular Mass: 330.42794
• Monoisotopic Mass: 330.21680948
• SMILES: n12c(nc(cc1NCCCN1CC(C(=O)N)CCC1)CC)ccn2
• Canonical SMILES: CCc1cc(NCCCN2CCCC(C2)C(=O)N)n2c(n1)ccn2
• InChI: InChI=1S/C17H26N6O/c1-2-14-11-16(23-15(21-14)6-8-20-23)19-7-4-10-22-9-3-5-13(12-22)17(18)24/h6,8,11,13,19H,2-5,7,9-10,12H2,1H3,(H2,18,24)
• InChIKey: IYOAVNVAGFTZRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.288294
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7793827
• LogD (pH = 7.4): -1.3540411
• Log P: 0.5476275
• Molar Refractivity: 105.3737 cm^3
• Polarizability: 35.713768 Å^3
• Polar Surface Area: 88.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.18
• LOG S: -2.62
• Polar Surface Area: 88.55 Å^2
• Rotatable Bonds: 7