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

• ChemBase ID: 366832
• Molecular Formular: C15H19N7OS
• Molecular Mass: 345.42266
• Monoisotopic Mass: 345.13717926
• SMILES: n1c2c(nc(c1N(C(c1nccs1)C)C)NC1CCCC1)non2
• Canonical SMILES: CN(c1nc2nonc2nc1NC1CCCC1)C(c1nccs1)C
• InChI: InChI=1S/C15H19N7OS/c1-9(15-16-7-8-24-15)22(2)14-13(17-10-5-3-4-6-10)18-11-12(19-14)21-23-20-11/h7-10H,3-6H2,1-2H3,(H,17,18,20)
• InChIKey: RIJCHIKJGWQAEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.519604
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.6874006
• LogD (pH = 7.4): 2.687566
• Log P: 2.6875682
• Molar Refractivity: 96.2711 cm^3
• Polarizability: 33.61795 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: 4.52
• LOG S: -4.06
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 5