6-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase ID: 396370
• Molecular Formular: C16H15N7OS2
• Molecular Mass: 385.4666
• Monoisotopic Mass: 385.07795014
• SMILES: n1c2c(nc(c1N1C(c3nccs3)CCC1)NCc1sccc1)non2
• Canonical SMILES: c1csc(c1)CNc1nc2nonc2nc1N1CCCC1c1nccs1
• InChI: InChI=1S/C16H15N7OS2/c1-4-11(16-17-5-8-26-16)23(6-1)15-14(18-9-10-3-2-7-25-10)19-12-13(20-15)22-24-21-12/h2-3,5,7-8,11H,1,4,6,9H2,(H,18,19,21)
• InChIKey: UEITZZGLLQGFTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC Traditional name: 6-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• Synonyms: 6-[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]-N-(2-thienylmethyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.157986
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.019045
• LogD (pH = 7.4): 3.0192084
• Log P: 3.0192103
• Molar Refractivity: 104.1528 cm^3
• Polarizability: 36.38226 Å^3
• Polar Surface Area: 92.86 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: 4.46
• LOG S: -4.43
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 5