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

• ChemBase ID: 513526
• Molecular Formular: C16H20N6O3
• Molecular Mass: 344.3684
• Monoisotopic Mass: 344.15968853
• SMILES: c12nc(c(nc1non2)NCCOC)N(Cc1cc(OC)ccc1)C
• Canonical SMILES: COCCNc1nc2nonc2nc1N(Cc1cccc(c1)OC)C
• InChI: InChI=1S/C16H20N6O3/c1-22(10-11-5-4-6-12(9-11)24-3)16-15(17-7-8-23-2)18-13-14(19-16)21-25-20-13/h4-6,9H,7-8,10H2,1-3H3,(H,17,18,20)
• InChIKey: CARSEMKIUJDTEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.897976
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.8274962
• LogD (pH = 7.4): 1.8274962
• Log P: 1.8274962
• Molar Refractivity: 98.3353 cm^3
• Polarizability: 34.22308 Å^3
• Polar Surface Area: 98.43 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: 4.17
• LOG S: -2.95
• Polar Surface Area: 98.43 Å^2
• Rotatable Bonds: 6