6-(azepan-1-yl)-N-(1,4-dioxan-2-ylmethyl)-N-methyl-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase ID: 574328
• Molecular Formular: C16H24N6O3
• Molecular Mass: 348.40016
• Monoisotopic Mass: 348.19098866
• SMILES: n1c2c(nc(c1N1CCCCCC1)N(CC1OCCOC1)C)non2
• Canonical SMILES: CN(c1nc2nonc2nc1N1CCCCCC1)CC1COCCO1
• InChI: InChI=1S/C16H24N6O3/c1-21(10-12-11-23-8-9-24-12)15-16(22-6-4-2-3-5-7-22)18-14-13(17-15)19-25-20-14/h12H,2-11H2,1H3
• InChIKey: FCABLEZYRQXLGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(azepan-1-yl)-N-(1,4-dioxan-2-ylmethyl)-N-methyl-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC Traditional name: 6-(azepan-1-yl)-N-(1,4-dioxan-2-ylmethyl)-N-methyl-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• Synonyms: 6-(1-azepanyl)-N-(1,4-dioxan-2-ylmethyl)-N-methyl[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 2.0321615
• LogD (pH = 7.4): 2.0321615
• Log P: 2.0321615
• Molar Refractivity: 96.982 cm^3
• Polarizability: 34.279125 Å^3
• Polar Surface Area: 89.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.0
• LOG S: -1.61
• Polar Surface Area: 89.64 Å^2
• Rotatable Bonds: 4