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

• ChemBase ID: 608703
• Molecular Formular: C17H23N7O2
• Molecular Mass: 357.41022
• Monoisotopic Mass: 357.19132301
• SMILES: c12nc(c(nc1non2)NCCCOC)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: COCCCNc1nc2nonc2nc1N(Cc1ccc(cn1)CC)C
• InChI: InChI=1S/C17H23N7O2/c1-4-12-6-7-13(19-10-12)11-24(2)17-16(18-8-5-9-25-3)20-14-15(21-17)23-26-22-14/h6-7,10H,4-5,8-9,11H2,1-3H3,(H,18,20,22)
• InChIKey: KYSUZNCYCJRPNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.229338
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.8179234
• LogD (pH = 7.4): 1.8662614
• Log P: 1.8669167
• Molar Refractivity: 103.7006 cm^3
• Polarizability: 36.23563 Å^3
• Polar Surface Area: 102.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.14
• LOG S: -3.9
• Polar Surface Area: 102.09 Å^2
• Rotatable Bonds: 7