N-cyclopentyl-6-[4-(thiophene-2-carbonyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase ID: 694425
• Molecular Formular: C18H21N7O2S
• Molecular Mass: 399.47004
• Monoisotopic Mass: 399.14774395
• SMILES: n1c2c(nc(c1N1CCN(C(=O)c3sccc3)CC1)NC1CCCC1)non2
• Canonical SMILES: O=C(c1cccs1)N1CCN(CC1)c1nc2nonc2nc1NC1CCCC1
• InChI: InChI=1S/C18H21N7O2S/c26-18(13-6-3-11-28-13)25-9-7-24(8-10-25)17-16(19-12-4-1-2-5-12)20-14-15(21-17)23-27-22-14/h3,6,11-12H,1-2,4-5,7-10H2,(H,19,20,22)
• InChIKey: BURNVSONKJMQNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-6-[4-(thiophene-2-carbonyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC Traditional name: N-cyclopentyl-6-[4-(thiophene-2-carbonyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• Synonyms: N-cyclopentyl-6-[4-(2-thienylcarbonyl)-1-piperazinyl][1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.544792
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.5034413
• LogD (pH = 7.4): 2.5034413
• Log P: 2.5034413
• Molar Refractivity: 110.5109 cm^3
• Polarizability: 38.492493 Å^3
• Polar Surface Area: 100.28 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: 3.51
• LOG S: -5.1
• Polar Surface Area: 100.28 Å^2
• Rotatable Bonds: 4