N-[1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 523509
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: c12c(cnn1cc(cn2)CN1CC(NC(=O)C)CC1)c1ccccc1
• Canonical SMILES: CC(=O)NC1CCN(C1)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-14(25)22-17-7-8-23(13-17)11-15-9-20-19-18(10-21-24(19)12-15)16-5-3-2-4-6-16/h2-6,9-10,12,17H,7-8,11,13H2,1H3,(H,22,25)
• InChIKey: RFFANZGKLQHEDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidin-3-yl]acetamide
• Synonyms: N-{1-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]pyrrolidin-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.423621
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6999564
• LogD (pH = 7.4): 0.9018976
• Log P: 1.2116594
• Molar Refractivity: 107.4127 cm^3
• Polarizability: 38.242638 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: 4
• H Donor: 1
• Log P: -0.27
• LOG S: -2.73
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 4