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

• ChemBase ID: 469441
• Molecular Formular: C13H17N5O
• Molecular Mass: 259.30698
• Monoisotopic Mass: 259.14331019
• SMILES: n12c(nc(cc1NCCN1C(=O)CCC1)C)ccn2
• Canonical SMILES: O=C1CCCN1CCNc1cc(C)nc2n1ncc2
• InChI: InChI=1S/C13H17N5O/c1-10-9-12(18-11(16-10)4-5-15-18)14-6-8-17-7-2-3-13(17)19/h4-5,9,14H,2-3,6-8H2,1H3
• InChIKey: ROBFIVNFPZUJNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.18109682
• LogD (pH = 7.4): -0.18104689
• Log P: -0.18104625
• Molar Refractivity: 82.9978 cm^3
• Polarizability: 26.838049 Å^3
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.52
• LOG S: -1.54
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 4