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

• ChemBase ID: 688473
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1cc3c(OCCO3)cc1)CC2
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CC2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H25N5O3/c1-22(2)19(25)20-11-15-10-16-13-23(5-6-24(16)21-15)12-14-3-4-17-18(9-14)27-8-7-26-17/h3-4,9-10H,5-8,11-13H2,1-2H3,(H,20,25)
• InChIKey: XNQUKVWNYRRAED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.702896
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9668011
• LogD (pH = 7.4): 0.3436125
• Log P: 0.468478
• Molar Refractivity: 112.8477 cm^3
• Polarizability: 38.8485 Å^3
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.1
• LOG S: -3.13
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 4