5-oxo-1-(propan-2-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrrolidine-3-carboxamide

• ChemBase ID: 336529
• Molecular Formular: C15H19N5O2
• Molecular Mass: 301.34366
• Monoisotopic Mass: 301.15387487
• SMILES: c12n(ncc1CNC(=O)C1CN(C(=O)C1)C(C)C)cccn2
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)C)NCc1cnn2c1nccc2
• InChI: InChI=1S/C15H19N5O2/c1-10(2)19-9-11(6-13(19)21)15(22)17-7-12-8-18-20-5-3-4-16-14(12)20/h3-5,8,10-11H,6-7,9H2,1-2H3,(H,17,22)
• InChIKey: OHGVDURCKLZLQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1-(propan-2-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-isopropyl-5-oxo-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrrolidine-3-carboxamide
• Synonyms: 1-isopropyl-5-oxo-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.994175
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.38298362
• LogD (pH = 7.4): -0.38296515
• Log P: -0.3829649
• Molar Refractivity: 91.455 cm^3
• Polarizability: 30.688213 Å^3
• Polar Surface Area: 79.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.06
• LOG S: -1.8
• Polar Surface Area: 79.6 Å^2
• Rotatable Bonds: 4