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

• ChemBase ID: 496527
• Molecular Formular: C15H18N6O2S
• Molecular Mass: 346.40742
• Monoisotopic Mass: 346.12119485
• SMILES: n1c2c(nc(c1N(C1CCOCC1)C)NCc1sccc1)non2
• Canonical SMILES: CN(c1nc2nonc2nc1NCc1cccs1)C1CCOCC1
• InChI: InChI=1S/C15H18N6O2S/c1-21(10-4-6-22-7-5-10)15-14(16-9-11-3-2-8-24-11)17-12-13(18-15)20-23-19-12/h2-3,8,10H,4-7,9H2,1H3,(H,16,17,19)
• InChIKey: MTBSQOGVXJKBGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N5-methyl-N5-(oxan-4-yl)-N6-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC Traditional name: N5-methyl-N5-(oxan-4-yl)-N6-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• Synonyms: N-methyl-N-(tetrahydro-2H-pyran-4-yl)-N'-(2-thienylmethyl)[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.210495
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.9062104
• LogD (pH = 7.4): 1.9062104
• Log P: 1.9062104
• Molar Refractivity: 96.194 cm^3
• Polarizability: 33.35937 Å^3
• Polar Surface Area: 89.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.35
• LOG S: -3.73
• Polar Surface Area: 89.2 Å^2
• Rotatable Bonds: 5