1-{6-[(3-methoxypropyl)amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}-N,N-dimethylpyrrolidin-3-amine

• ChemBase ID: 715284
• Molecular Formular: C14H23N7O2
• Molecular Mass: 321.37812
• Monoisotopic Mass: 321.19132301
• SMILES: n1c2c(nc(c1N1CC(CC1)N(C)C)NCCCOC)non2
• Canonical SMILES: COCCCNc1nc2nonc2nc1N1CCC(C1)N(C)C
• InChI: InChI=1S/C14H23N7O2/c1-20(2)10-5-7-21(9-10)14-13(15-6-4-8-22-3)16-11-12(17-14)19-23-18-11/h10H,4-9H2,1-3H3,(H,15,16,18)
• InChIKey: KFHGZHVTUVFWNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-[(3-methoxypropyl)amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}-N,N-dimethylpyrrolidin-3-amine
• IUPAC Traditional name: 1-{6-[(3-methoxypropyl)amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}-N,N-dimethylpyrrolidin-3-amine
• Synonyms: 6-[3-(dimethylamino)-1-pyrrolidinyl]-N-(3-methoxypropyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.237217
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -2.9213212
• LogD (pH = 7.4): -1.3353994
• Log P: 0.2875004
• Molar Refractivity: 92.7106 cm^3
• Polarizability: 32.126728 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: 2.97
• LOG S: -2.02
• Polar Surface Area: 92.44 Å^2
• Rotatable Bonds: 5