1-methyl-4-[6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,4-diazepane

• ChemBase ID: 471146
• Molecular Formular: C14H21N7OS
• Molecular Mass: 335.42784
• Monoisotopic Mass: 335.15282933
• SMILES: n1c2c(nc(c1N1CCSCC1)N1CCN(CCC1)C)non2
• Canonical SMILES: CN1CCCN(CC1)c1nc2nonc2nc1N1CCSCC1
• InChI: InChI=1S/C14H21N7OS/c1-19-3-2-4-20(6-5-19)13-14(21-7-9-23-10-8-21)16-12-11(15-13)17-22-18-12/h2-10H2,1H3
• InChIKey: YZWHYJVCEAYRFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,4-diazepane
• IUPAC Traditional name: 1-methyl-4-[6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,4-diazepane
• Synonyms: 5-(4-methyl-1,4-diazepan-1-yl)-6-(4-thiomorpholinyl)[1,2,5]oxadiazolo[3,4-b]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.494416
• LogD (pH = 7.4): 0.27801836
• Log P: 1.2111737
• Molar Refractivity: 96.7264 cm^3
• Polarizability: 33.746834 Å^3
• Polar Surface Area: 74.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.11
• LOG S: -1.26
• Polar Surface Area: 74.42 Å^2
• Rotatable Bonds: 2