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

• ChemBase ID: 841334
• Molecular Formular: C19H31N7O3
• Molecular Mass: 405.49454
• Monoisotopic Mass: 405.24883789
• SMILES: n1c2c(nc(c1N1C(CCN3CCOCC3)CCCC1)NCCCOC)non2
• Canonical SMILES: COCCCNc1nc2nonc2nc1N1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C19H31N7O3/c1-27-12-4-7-20-18-19(22-17-16(21-18)23-29-24-17)26-8-3-2-5-15(26)6-9-25-10-13-28-14-11-25/h15H,2-14H2,1H3,(H,20,21,23)
• InChIKey: KAGYCLFJBSIWET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxypropyl)-6-{2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC Traditional name: N-(3-methoxypropyl)-6-{2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• Synonyms: N-(3-methoxypropyl)-6-{2-[2-(4-morpholinyl)ethyl]-1-piperidinyl}[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.22543
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): -0.4433404
• LogD (pH = 7.4): 0.9378276
• Log P: 1.090891
• Molar Refractivity: 115.8961 cm^3
• Polarizability: 41.294273 Å^3
• Polar Surface Area: 101.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 4.03
• LOG S: -2.08
• Polar Surface Area: 101.67 Å^2
• Rotatable Bonds: 8