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

• ChemBase ID: 682830
• Molecular Formular: C16H19N7OS
• Molecular Mass: 357.43336
• Monoisotopic Mass: 357.13717926
• SMILES: n1c(c(nc2c1non2)NC1CCCC1)N1C(c2nccs2)CCC1
• Canonical SMILES: C1CCC(C1)Nc1nc2nonc2nc1N1CCCC1c1nccs1
• InChI: InChI=1S/C16H19N7OS/c1-2-5-10(4-1)18-14-15(20-13-12(19-14)21-24-22-13)23-8-3-6-11(23)16-17-7-9-25-16/h7,9-11H,1-6,8H2,(H,18,19,21)
• InChIKey: YBJVWTNMWDGIHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.497784
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.7363925
• LogD (pH = 7.4): 2.7365556
• Log P: 2.7365577
• Molar Refractivity: 99.0635 cm^3
• Polarizability: 34.734173 Å^3
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.83
• LOG S: -4.01
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 4