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

• ChemBase ID: 635013
• Molecular Formular: C18H29N7O2
• Molecular Mass: 375.46856
• Monoisotopic Mass: 375.2382732
• SMILES: c12nc(c(nc1non2)NCCCOC)N1CCN(C2CCCC2)CCC1
• Canonical SMILES: COCCCNc1nc2nonc2nc1N1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C18H29N7O2/c1-26-13-4-8-19-17-18(21-16-15(20-17)22-27-23-16)25-10-5-9-24(11-12-25)14-6-2-3-7-14/h14H,2-13H2,1H3,(H,19,20,22)
• InChIKey: KEJZZTQTYKYFPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.239023
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -1.7307856
• LogD (pH = 7.4): -0.28039557
• Log P: 1.5824353
• Molar Refractivity: 109.4536 cm^3
• Polarizability: 38.73472 Å^3
• Polar Surface Area: 92.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.83
• LOG S: -3.05
• Polar Surface Area: 92.44 Å^2
• Rotatable Bonds: 6