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

• ChemBase ID: 560916
• Molecular Formular: C16H27N7O2
• Molecular Mass: 349.43128
• Monoisotopic Mass: 349.22262314
• SMILES: c12nc(c(nc1non2)NCCOC)N(CC1CN(CCC1)CC)C
• Canonical SMILES: COCCNc1nc2nonc2nc1N(CC1CCCN(C1)CC)C
• InChI: InChI=1S/C16H27N7O2/c1-4-23-8-5-6-12(11-23)10-22(2)16-15(17-7-9-24-3)18-13-14(19-16)21-25-20-13/h12H,4-11H2,1-3H3,(H,17,18,20)
• InChIKey: GXZNPULTGOZGCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.922268
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -2.0952272
• LogD (pH = 7.4): -0.5438778
• Log P: 1.1464659
• Molar Refractivity: 102.1784 cm^3
• Polarizability: 35.786682 Å^3
• Polar Surface Area: 92.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.19
• LOG S: -2.35
• Polar Surface Area: 92.44 Å^2
• Rotatable Bonds: 6