N5,N5-dimethyl-N6-[1-(3-methylpyridin-2-yl)propan-2-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase ID: 343178
• Molecular Formular: C15H19N7O
• Molecular Mass: 313.35766
• Monoisotopic Mass: 313.16510826
• SMILES: c12nc(c(nc1non2)NC(Cc1ncccc1C)C)N(C)C
• Canonical SMILES: CC(Cc1ncccc1C)Nc1nc2nonc2nc1N(C)C
• InChI: InChI=1S/C15H19N7O/c1-9-6-5-7-16-11(9)8-10(2)17-14-15(22(3)4)19-13-12(18-14)20-23-21-13/h5-7,10H,8H2,1-4H3,(H,17,18,20)
• InChIKey: HBXADXRFQCVAKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N5,N5-dimethyl-N6-[1-(3-methylpyridin-2-yl)propan-2-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC Traditional name: N5,N5-dimethyl-N6-[1-(3-methylpyridin-2-yl)propan-2-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• Synonyms: N,N-dimethyl-N'-[1-methyl-2-(3-methyl-2-pyridinyl)ethyl][1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.43719
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.5861659
• LogD (pH = 7.4): 2.0513341
• Log P: 2.0629516
• Molar Refractivity: 92.3089 cm^3
• Polarizability: 31.773983 Å^3
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.98
• LOG S: -3.46
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 4