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

• ChemBase ID: 655825
• Molecular Formular: C15H13N7OS
• Molecular Mass: 339.37502
• Monoisotopic Mass: 339.09022907
• SMILES: c12c(nc(c(n1)NCc1cnccc1)NCc1sccc1)non2
• Canonical SMILES: c1ccc(cn1)CNc1nc2nonc2nc1NCc1cccs1
• InChI: InChI=1S/C15H13N7OS/c1-3-10(7-16-5-1)8-17-12-13(18-9-11-4-2-6-24-11)20-15-14(19-12)21-23-22-15/h1-7H,8-9H2,(H,17,19,21)(H,18,20,22)
• InChIKey: IAMRQPPXGXLARH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.15415
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.7439616
• LogD (pH = 7.4): 1.8155446
• Log P: 1.8165592
• Molar Refractivity: 95.9394 cm^3
• Polarizability: 32.843067 Å^3
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.61
• LOG S: -4.33
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 6