1-({5-[(6-fluoroquinolin-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3,3-dimethylurea

• ChemBase ID: 571500
• Molecular Formular: C20H23FN6O
• Molecular Mass: 382.4346232
• Monoisotopic Mass: 382.19173761
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1nc3c(cc(cc3)F)cc1)CC2
• Canonical SMILES: Fc1ccc2c(c1)ccc(n2)CN1CCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C20H23FN6O/c1-25(2)20(28)22-11-17-10-18-13-26(7-8-27(18)24-17)12-16-5-3-14-9-15(21)4-6-19(14)23-16/h3-6,9-10H,7-8,11-13H2,1-2H3,(H,22,28)
• InChIKey: YWSXDCNBECPMTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.742392
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2982165
• LogD (pH = 7.4): 1.2858354
• Log P: 1.3371739
• Molar Refractivity: 115.5058 cm^3
• Polarizability: 40.78207 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: 0.18
• LOG S: -3.45
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 4