1-[3-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)propyl]piperidine-4-carboxamide

• ChemBase ID: 568951
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: n12c(nc(cc1NCCCN1CCC(C(=O)N)CC1)c1ccccc1)ccn2
• Canonical SMILES: NC(=O)C1CCN(CC1)CCCNc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C21H26N6O/c22-21(28)17-8-13-26(14-9-17)12-4-10-23-20-15-18(16-5-2-1-3-6-16)25-19-7-11-24-27(19)20/h1-3,5-7,11,15,17,23H,4,8-10,12-14H2,(H2,22,28)
• InChIKey: XJTWUYPXYKNEKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)propyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[3-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)propyl]piperidine-4-carboxamide
• Synonyms: 1-{3-[(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]propyl}-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.557413
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6205351
• LogD (pH = 7.4): -0.039048564
• Log P: 1.5928898
• Molar Refractivity: 121.0735 cm^3
• Polarizability: 43.060894 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: 1.96
• LOG S: -3.63
• Polar Surface Area: 88.55 Å^2
• Rotatable Bonds: 7