4-[(3-acetamidopyrrolidin-1-yl)methyl]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidin-3-yl}benzamide

• ChemBase ID: 542045
• Molecular Formular: C20H26N6O2
• Molecular Mass: 382.45944
• Monoisotopic Mass: 382.2117241
• SMILES: c1(c2n(nc1)CCCN2)NC(=O)c1ccc(CN2CC(NC(=O)C)CC2)cc1
• Canonical SMILES: CC(=O)NC1CCN(C1)Cc1ccc(cc1)C(=O)Nc1cnn2c1NCCC2
• InChI: InChI=1S/C20H26N6O2/c1-14(27)23-17-7-10-25(13-17)12-15-3-5-16(6-4-15)20(28)24-18-11-22-26-9-2-8-21-19(18)26/h3-6,11,17,21H,2,7-10,12-13H2,1H3,(H,23,27)(H,24,28)
• InChIKey: NVWRWEDZVKXCGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-acetamidopyrrolidin-1-yl)methyl]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidin-3-yl}benzamide
• IUPAC Traditional name: 4-[(3-acetamidopyrrolidin-1-yl)methyl]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidin-3-yl}benzamide
• Synonyms: 4-{[3-(acetylamino)pyrrolidin-1-yl]methyl}-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.317867
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.516642
• LogD (pH = 7.4): -0.7659865
• Log P: -0.14504397
• Molar Refractivity: 121.3413 cm^3
• Polarizability: 40.504646 Å^3
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.03
• LOG S: -3.27
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 5