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

• ChemBase ID: 378101
• Molecular Formular: C13H15N7O
• Molecular Mass: 285.3045
• Monoisotopic Mass: 285.13380814
• SMILES: c12nc(c(nc1non2)NCc1c(cncc1)C)N(C)C
• Canonical SMILES: CN(c1nc2nonc2nc1NCc1ccncc1C)C
• InChI: InChI=1S/C13H15N7O/c1-8-6-14-5-4-9(8)7-15-12-13(20(2)3)17-11-10(16-12)18-21-19-11/h4-6H,7H2,1-3H3,(H,15,16,18)
• InChIKey: GJCSPSBRXCTAOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.749317
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.0521282
• LogD (pH = 7.4): 1.3225306
• Log P: 1.3278918
• Molar Refractivity: 83.7129 cm^3
• Polarizability: 28.182747 Å^3
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.03
• LOG S: -2.96
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 3