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

• ChemBase ID: 499590
• Molecular Formular: C17H18N6O
• Molecular Mass: 322.36442
• Monoisotopic Mass: 322.15420923
• SMILES: n12c(nc(cc1NCCN1C(=O)NCC1)c1ccccc1)ccn2
• Canonical SMILES: O=C1NCCN1CCNc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C17H18N6O/c24-17-19-9-11-22(17)10-8-18-16-12-14(13-4-2-1-3-5-13)21-15-6-7-20-23(15)16/h1-7,12,18H,8-11H2,(H,19,24)
• InChIKey: WLGCXGCCXLNGCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.650501
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2122228
• LogD (pH = 7.4): 1.2122612
• Log P: 1.2122619
• Molar Refractivity: 101.8796 cm^3
• Polarizability: 35.293194 Å^3
• Polar Surface Area: 74.56 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: 1.85
• LOG S: -3.13
• Polar Surface Area: 74.56 Å^2
• Rotatable Bonds: 5