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

• ChemBase ID: 700102
• Molecular Formular: C16H15N7OS
• Molecular Mass: 353.4016
• Monoisotopic Mass: 353.10587914
• SMILES: c12nc(c(nc1non2)NCc1ccccc1)N(Cc1nccs1)C
• Canonical SMILES: CN(c1nc2nonc2nc1NCc1ccccc1)Cc1nccs1
• InChI: InChI=1S/C16H15N7OS/c1-23(10-12-17-7-8-25-12)16-15(18-9-11-5-3-2-4-6-11)19-13-14(20-16)22-24-21-13/h2-8H,9-10H2,1H3,(H,18,19,21)
• InChIKey: BLSJRHAJDAVNEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.713078
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.4883811
• LogD (pH = 7.4): 2.4885728
• Log P: 2.4885752
• Molar Refractivity: 99.9766 cm^3
• Polarizability: 34.694992 Å^3
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.19
• LOG S: -4.24
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 6