3-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidin-3-yl}benzamide

• ChemBase ID: 408823
• Molecular Formular: C19H23N7O2
• Molecular Mass: 381.43162
• Monoisotopic Mass: 381.19132301
• SMILES: c1(c2n(nc1)CCCN2)NC(=O)c1cc(CN(Cc2nc(on2)C)C)ccc1
• Canonical SMILES: CN(Cc1noc(n1)C)Cc1cccc(c1)C(=O)Nc1cnn2c1NCCC2
• InChI: InChI=1S/C19H23N7O2/c1-13-22-17(24-28-13)12-25(2)11-14-5-3-6-15(9-14)19(27)23-16-10-21-26-8-4-7-20-18(16)26/h3,5-6,9-10,20H,4,7-8,11-12H2,1-2H3,(H,23,27)
• InChIKey: HAIATOMUSPNLAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidin-3-yl}benzamide
• IUPAC Traditional name: 3-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidin-3-yl}benzamide
• Synonyms: 3-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.336048
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.8010761
• LogD (pH = 7.4): 0.9609628
• Log P: 0.96343166
• Molar Refractivity: 120.5612 cm^3
• Polarizability: 39.14693 Å^3
• Polar Surface Area: 101.11 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 2
• Log P: 0.05
• LOG S: -3.33
• Polar Surface Area: 101.11 Å^2