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

• ChemBase ID: 559559
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: n12c(nc(cc1NCc1c(CN3C(=O)CCC3)cccc1)C)ccn2
• Canonical SMILES: O=C1CCCN1Cc1ccccc1CNc1cc(C)nc2n1ncc2
• InChI: InChI=1S/C19H21N5O/c1-14-11-18(24-17(22-14)8-9-21-24)20-12-15-5-2-3-6-16(15)13-23-10-4-7-19(23)25/h2-3,5-6,8-9,11,20H,4,7,10,12-13H2,1H3
• InChIKey: UEFHCRAPCKUHAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4661292
• LogD (pH = 7.4): 1.4661785
• Log P: 1.4661791
• Molar Refractivity: 108.134 cm^3
• Polarizability: 36.401005 Å^3
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.8
• LOG S: -3.18
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 5