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

• ChemBase ID: 372963
• Molecular Formular: C15H18N6O3S
• Molecular Mass: 362.40682
• Monoisotopic Mass: 362.11610947
• SMILES: c12nc(c(nc1non2)NCc1sccc1)N(CC1OCCOC1)C
• Canonical SMILES: CN(c1nc2nonc2nc1NCc1cccs1)CC1COCCO1
• InChI: InChI=1S/C15H18N6O3S/c1-21(8-10-9-22-4-5-23-10)15-14(16-7-11-3-2-6-25-11)17-12-13(18-15)20-24-19-12/h2-3,6,10H,4-5,7-9H2,1H3,(H,16,17,19)
• InChIKey: FKBSCDCVZSVBKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.215424
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.7393154
• LogD (pH = 7.4): 1.7393154
• Log P: 1.7393154
• Molar Refractivity: 97.5067 cm^3
• Polarizability: 34.105938 Å^3
• Polar Surface Area: 98.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.28
• LOG S: -3.17
• Polar Surface Area: 98.43 Å^2
• Rotatable Bonds: 6