N-{[5-(quinolin-6-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide

• ChemBase ID: 468616
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1cc3c(nccc3)cc1)CC2
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C19H21N5O/c1-14(25)21-11-17-10-18-13-23(7-8-24(18)22-17)12-15-4-5-19-16(9-15)3-2-6-20-19/h2-6,9-10H,7-8,11-13H2,1H3,(H,21,25)
• InChIKey: BBLFKSUPWXPLGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(quinolin-6-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide
• IUPAC Traditional name: N-{[5-(quinolin-6-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide
• Synonyms: N-{[5-(quinolin-6-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.322313
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5497822
• LogD (pH = 7.4): 0.85091454
• Log P: 0.99919355
• Molar Refractivity: 107.3415 cm^3
• Polarizability: 38.160538 Å^3
• Polar Surface Area: 63.05 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: -0.4
• LOG S: -2.61
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4