N-[2-(azepan-1-yl)-2-phenylethyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 524215
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: c12c(cnn1cc(cn2)C)C(=O)NCC(N1CCCCCC1)c1ccccc1
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)NCC(c1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C22H27N5O/c1-17-13-23-21-19(14-25-27(21)16-17)22(28)24-15-20(18-9-5-4-6-10-18)26-11-7-2-3-8-12-26/h4-6,9-10,13-14,16,20H,2-3,7-8,11-12,15H2,1H3,(H,24,28)
• InChIKey: CUEHIGWKOSZNAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(azepan-1-yl)-2-phenylethyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-[2-(azepan-1-yl)-2-phenylethyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: N-(2-azepan-1-yl-2-phenylethyl)-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.804476
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.29661047
• LogD (pH = 7.4): 1.9947098
• Log P: 3.3385298
• Molar Refractivity: 121.8348 cm^3
• Polarizability: 42.11409 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: 4
• H Donor: 1
• Log P: 3.33
• LOG S: -4.8
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 5