N-[(3S)-2-oxoazepan-3-yl]-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase ID: 455053
• Molecular Formular: C26H27N5O3S
• Molecular Mass: 489.58928
• Monoisotopic Mass: 489.18346075
• SMILES: c1(nn2c(c1)nccc2)C(=O)N([C@@H]1C(=O)NCCCC1)Cc1cc(OCCc2cscc2)ccc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)c1nn2c(c1)nccc2)Cc1cccc(c1)OCCc1cscc1
• InChI: InChI=1S/C26H27N5O3S/c32-25-23(7-1-2-10-28-25)30(26(33)22-16-24-27-11-4-12-31(24)29-22)17-20-5-3-6-21(15-20)34-13-8-19-9-14-35-18-19/h3-6,9,11-12,14-16,18,23H,1-2,7-8,10,13,17H2,(H,28,32)/t23-/m0/s1
• InChIKey: RNUJWZIQPOWFRE-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-2-oxoazepan-3-yl]-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: N-[(3S)-2-oxoazepan-3-yl]-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• Synonyms: N-[(3S)-2-oxo-3-azepanyl]-N-{3-[2-(3-thienyl)ethoxy]benzyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.594003
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6542323
• LogD (pH = 7.4): 3.6542325
• Log P: 3.6542327
• Molar Refractivity: 144.5134 cm^3
• Polarizability: 50.74181 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.78
• LOG S: -5.29
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 8