2,2-dimethyl-3-{[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino}propan-1-ol

• ChemBase ID: 376614
• Molecular Formular: C13H20N6O2
• Molecular Mass: 292.3369
• Monoisotopic Mass: 292.16477391
• SMILES: c12nc(c(nc1non2)NCC(CO)(C)C)N1CCCC1
• Canonical SMILES: OCC(CNc1nc2nonc2nc1N1CCCC1)(C)C
• InChI: InChI=1S/C13H20N6O2/c1-13(2,8-20)7-14-11-12(19-5-3-4-6-19)16-10-9(15-11)17-21-18-10/h20H,3-8H2,1-2H3,(H,14,15,17)
• InChIKey: CLTNFDWBJWOHEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-3-{[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino}propan-1-ol
• IUPAC Traditional name: 2,2-dimethyl-3-{[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino}propan-1-ol
• Synonyms: 2,2-dimethyl-3-{[6-(1-pyrrolidinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino}-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.087335
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.0550002
• LogD (pH = 7.4): 1.0550002
• Log P: 1.0550002
• Molar Refractivity: 83.674 cm^3
• Polarizability: 28.70158 Å^3
• Polar Surface Area: 100.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.66
• LOG S: -3.13
• Polar Surface Area: 100.2 Å^2
• Rotatable Bonds: 5