3,3-dimethyl-1-{[5-(quinolin-6-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}urea

• ChemBase ID: 657105
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1cc3c(nccc3)cc1)CC2
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CC2)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C20H24N6O/c1-24(2)20(27)22-12-17-11-18-14-25(8-9-26(18)23-17)13-15-5-6-19-16(10-15)4-3-7-21-19/h3-7,10-11H,8-9,12-14H2,1-2H3,(H,22,27)
• InChIKey: RHDMFSMSQWHLMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1-{[5-(quinolin-6-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}urea
• IUPAC Traditional name: 3,3-dimethyl-1-{[5-(quinolin-6-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}urea
• Synonyms: N,N-dimethyl-N'-{[5-(quinolin-6-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.897012
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.43596682
• LogD (pH = 7.4): 0.96472377
• Log P: 1.1130002
• Molar Refractivity: 115.8116 cm^3
• Polarizability: 41.132393 Å^3
• Polar Surface Area: 66.29 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: 0.1
• LOG S: -3.25
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 4