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

• ChemBase ID: 593553
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1c3c(nccc3)ccc1)CC2
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CC2)Cc1cccc2c1cccn2
• InChI: InChI=1S/C20H24N6O/c1-24(2)20(27)22-12-16-11-17-14-25(9-10-26(17)23-16)13-15-5-3-7-19-18(15)6-4-8-21-19/h3-8,11H,9-10,12-14H2,1-2H3,(H,22,27)
• InChIKey: UJTHRBKVWNPVOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.952949
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.38527808
• LogD (pH = 7.4): 0.97150713
• Log P: 1.1130002
• Molar Refractivity: 115.8116 cm^3
• Polarizability: 41.133125 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