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

• ChemBase ID: 682143
• Molecular Formular: C16H21N7O2
• Molecular Mass: 343.38364
• Monoisotopic Mass: 343.17567295
• SMILES: c12nc(c(nc1non2)NCCOC)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: COCCNc1nc2nonc2nc1N(Cc1ccc(cn1)CC)C
• InChI: InChI=1S/C16H21N7O2/c1-4-11-5-6-12(18-9-11)10-23(2)16-15(17-7-8-24-3)19-13-14(20-16)22-25-21-13/h5-6,9H,4,7-8,10H2,1-3H3,(H,17,19,21)
• InChIKey: OGEVOBXKHYKRBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.889551
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.7579637
• LogD (pH = 7.4): 1.8063017
• Log P: 1.8069569
• Molar Refractivity: 98.8352 cm^3
• Polarizability: 34.404575 Å^3
• Polar Surface Area: 102.09 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: 3.78
• LOG S: -3.58
• Polar Surface Area: 102.09 Å^2
• Rotatable Bonds: 6