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

• ChemBase ID: 531381
• Molecular Formular: C15H25N7O2
• Molecular Mass: 335.4047
• Monoisotopic Mass: 335.20697308
• SMILES: c12c(nc(c(n1)NCCC1N(CCC1)C)NCCCOC)non2
• Canonical SMILES: COCCCNc1nc2nonc2nc1NCCC1CCCN1C
• InChI: InChI=1S/C15H25N7O2/c1-22-9-3-5-11(22)6-8-17-13-12(16-7-4-10-23-2)18-14-15(19-13)21-24-20-14/h11H,3-10H2,1-2H3,(H,16,18,20)(H,17,19,21)
• InChIKey: NTWOMCCBQHLJPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.093414
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -3.0769613
• LogD (pH = 7.4): -1.6151489
• Log P: 0.2295571
• Molar Refractivity: 97.9858 cm^3
• Polarizability: 33.956303 Å^3
• Polar Surface Area: 101.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 3.77
• LOG S: -2.37
• Polar Surface Area: 101.23 Å^2
• Rotatable Bonds: 8