N6-cyclopentyl-N5-ethyl-N5-methyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase ID: 569727
• Molecular Formular: C12H18N6O
• Molecular Mass: 262.31092
• Monoisotopic Mass: 262.15420923
• SMILES: c12nc(c(nc1non2)NC1CCCC1)N(CC)C
• Canonical SMILES: CCN(c1nc2nonc2nc1NC1CCCC1)C
• InChI: InChI=1S/C12H18N6O/c1-3-18(2)12-11(13-8-6-4-5-7-8)14-9-10(15-12)17-19-16-9/h8H,3-7H2,1-2H3,(H,13,14,16)
• InChIKey: AEIPMSYYQLGMIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N6-cyclopentyl-N5-ethyl-N5-methyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC Traditional name: N6-cyclopentyl-N5-ethyl-N5-methyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• Synonyms: N'-cyclopentyl-N-ethyl-N-methyl[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.581326
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.0191796
• LogD (pH = 7.4): 2.0191796
• Log P: 2.0191796
• Molar Refractivity: 77.3778 cm^3
• Polarizability: 26.204952 Å^3
• Polar Surface Area: 79.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.63
• LOG S: -3.12
• Polar Surface Area: 79.97 Å^2
• Rotatable Bonds: 3