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

• ChemBase ID: 409505
• Molecular Formular: C14H13N7OS2
• Molecular Mass: 359.42932
• Monoisotopic Mass: 359.06230007
• SMILES: c12c(nc(c(n1)NCCc1ncsc1)NCc1sccc1)non2
• Canonical SMILES: C(Nc1nc2nonc2nc1NCc1cccs1)Cc1cscn1
• InChI: InChI=1S/C14H13N7OS2/c1-2-10(24-5-1)6-16-12-11(15-4-3-9-7-23-8-17-9)18-13-14(19-12)21-22-20-13/h1-2,5,7-8H,3-4,6H2,(H,15,18,20)(H,16,19,21)
• InChIKey: CSSILGKHGRHGSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.304657
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.0110848
• LogD (pH = 7.4): 2.0115037
• Log P: 2.0115092
• Molar Refractivity: 97.4819 cm^3
• Polarizability: 33.36534 Å^3
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.1
• LOG S: -4.71
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 7