4-({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-N-methylbutanamide

• ChemBase ID: 515590
• Molecular Formular: C13H19N5O
• Molecular Mass: 261.32286
• Monoisotopic Mass: 261.15896025
• SMILES: n12c(nc(cc1NCCCC(=O)NC)C)cc(n2)C
• Canonical SMILES: CNC(=O)CCCNc1cc(C)nc2n1nc(c2)C
• InChI: InChI=1S/C13H19N5O/c1-9-7-11(15-6-4-5-13(19)14-3)18-12(16-9)8-10(2)17-18/h7-8,15H,4-6H2,1-3H3,(H,14,19)
• InChIKey: QARNUENBFREBDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-N-methylbutanamide
• IUPAC Traditional name: 4-({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-N-methylbutanamide
• Synonyms: 4-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.402967
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.10221698
• LogD (pH = 7.4): -0.101832114
• Log P: -0.101827204
• Molar Refractivity: 84.6616 cm^3
• Polarizability: 27.479792 Å^3
• Polar Surface Area: 71.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.65
• LOG S: -1.66
• Polar Surface Area: 71.32 Å^2
• Rotatable Bonds: 5