1-(2-{[5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}ethyl)imidazolidin-2-one

• ChemBase ID: 419750
• Molecular Formular: C16H17N7O
• Molecular Mass: 323.35248
• Monoisotopic Mass: 323.1494582
• SMILES: n12c(nc(cc1NCCN1C(=O)NCC1)c1ccncc1)ccn2
• Canonical SMILES: O=C1NCCN1CCNc1cc(nc2n1ncc2)c1ccncc1
• InChI: InChI=1S/C16H17N7O/c24-16-19-8-10-22(16)9-7-18-15-11-13(12-1-4-17-5-2-12)21-14-3-6-20-23(14)15/h1-6,11,18H,7-10H2,(H,19,24)
• InChIKey: VTUZFZYDAWLWFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}ethyl)imidazolidin-2-one
• IUPAC Traditional name: 1-(2-{[5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}ethyl)imidazolidin-2-one
• Synonyms: 1-(2-{[5-(4-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}ethyl)-2-imidazolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.570209
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.014700367
• LogD (pH = 7.4): -0.005529275
• Log P: -0.005410534
• Molar Refractivity: 99.7227 cm^3
• Polarizability: 34.401466 Å^3
• Polar Surface Area: 87.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.47
• LOG S: -1.96
• Polar Surface Area: 87.45 Å^2
• Rotatable Bonds: 5