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

• ChemBase ID: 483825
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1c(c3c(o1)ccc(c3)C)C)CC2
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)CN1CCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C21H27N5O2/c1-14-5-6-19-18(9-14)15(2)20(28-19)13-25-7-8-26-17(12-25)10-16(23-26)11-22-21(27)24(3)4/h5-6,9-10H,7-8,11-13H2,1-4H3,(H,22,27)
• InChIKey: AYRLFSFOFLDYKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.640637
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.87313694
• LogD (pH = 7.4): 1.9885502
• Log P: 2.0613127
• Molar Refractivity: 120.6913 cm^3
• Polarizability: 42.417202 Å^3
• Polar Surface Area: 66.54 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: 1.61
• LOG S: -3.36
• Polar Surface Area: 66.54 Å^2
• Rotatable Bonds: 4