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

• ChemBase ID: 374702
• Molecular Formular: C15H25N7O2
• Molecular Mass: 335.4047
• Monoisotopic Mass: 335.20697308
• SMILES: c12nc(c(nc1non2)NCC1CCN(CC1)CCOC)N(C)C
• Canonical SMILES: COCCN1CCC(CC1)CNc1nc2nonc2nc1N(C)C
• InChI: InChI=1S/C15H25N7O2/c1-21(2)15-14(17-12-13(18-15)20-24-19-12)16-10-11-4-6-22(7-5-11)8-9-23-3/h11H,4-10H2,1-3H3,(H,16,17,19)
• InChIKey: OBNNZXHKJZDUAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.234497
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -2.5044808
• LogD (pH = 7.4): -0.96596056
• Log P: 0.7481012
• Molar Refractivity: 97.5286 cm^3
• Polarizability: 33.95605 Å^3
• Polar Surface Area: 92.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.35
• LOG S: -2.0
• Polar Surface Area: 92.44 Å^2
• Rotatable Bonds: 5