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

• ChemBase ID: 790905
• Molecular Formular: C17H21N7O2
• Molecular Mass: 355.39434
• Monoisotopic Mass: 355.17567295
• SMILES: n1c2c(nc(c1N1C(c3ncccc3)CCC1)NCCCOC)non2
• Canonical SMILES: COCCCNc1nc2nonc2nc1N1CCCC1c1ccccn1
• InChI: InChI=1S/C17H21N7O2/c1-25-11-5-9-19-16-17(21-15-14(20-16)22-26-23-15)24-10-4-7-13(24)12-6-2-3-8-18-12/h2-3,6,8,13H,4-5,7,9-11H2,1H3,(H,19,20,22)
• InChIKey: YWGKBLUPEGMECP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.186544
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.5123692
• LogD (pH = 7.4): 1.526497
• Log P: 1.5266804
• Molar Refractivity: 101.3447 cm^3
• Polarizability: 35.594585 Å^3
• Polar Surface Area: 102.09 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: 3.74
• LOG S: -3.03
• Polar Surface Area: 102.09 Å^2
• Rotatable Bonds: 6