1-[2-({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]imidazolidin-2-one

• ChemBase ID: 579731
• Molecular Formular: C13H18N6O
• Molecular Mass: 274.32162
• Monoisotopic Mass: 274.15420923
• SMILES: n12c(nc(cc1NCCN1C(=O)NCC1)C)cc(n2)C
• Canonical SMILES: Cc1cc(NCCN2CCNC2=O)n2c(n1)cc(n2)C
• InChI: InChI=1S/C13H18N6O/c1-9-7-11(19-12(16-9)8-10(2)17-19)14-3-5-18-6-4-15-13(18)20/h7-8,14H,3-6H2,1-2H3,(H,15,20)
• InChIKey: WYOMYSBLAFVCLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]imidazolidin-2-one
• IUPAC Traditional name: 1-[2-({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]imidazolidin-2-one
• Synonyms: 1-{2-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl}-2-imidazolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.471377
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5584606
• LogD (pH = 7.4): -0.55807865
• Log P: -0.55807346
• Molar Refractivity: 86.2984 cm^3
• Polarizability: 27.91254 Å^3
• Polar Surface Area: 74.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.96
• LOG S: -2.02
• Polar Surface Area: 74.56 Å^2
• Rotatable Bonds: 4