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

• ChemBase ID: 819368
• Molecular Formular: C14H24N6O2
• Molecular Mass: 308.37936
• Monoisotopic Mass: 308.19607404
• SMILES: c12nc(c(nc1non2)NC(CCCC(O)(C)C)C)N(C)C
• Canonical SMILES: CC(Nc1nc2nonc2nc1N(C)C)CCCC(O)(C)C
• InChI: InChI=1S/C14H24N6O2/c1-9(7-6-8-14(2,3)21)15-12-13(20(4)5)17-11-10(16-12)18-22-19-11/h9,21H,6-8H2,1-5H3,(H,15,16,18)
• InChIKey: XGPVZFPMDFJQEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[6-(dimethylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino}-2-methylheptan-2-ol
• IUPAC Traditional name: 6-{[6-(dimethylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino}-2-methylheptan-2-ol
• Synonyms: 6-{[6-(dimethylamino)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino}-2-methyl-2-heptanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.779219
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.7531856
• LogD (pH = 7.4): 1.7531856
• Log P: 1.7531856
• Molar Refractivity: 90.0951 cm^3
• Polarizability: 31.240889 Å^3
• Polar Surface Area: 100.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.77
• LOG S: -3.68
• Polar Surface Area: 100.2 Å^2
• Rotatable Bonds: 6