N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase ID: 319275
• Molecular Formular: C16H25N7O2
• Molecular Mass: 347.4154
• Monoisotopic Mass: 347.20697308
• SMILES: c12nc(c(nc1non2)NCC1CN(CC1)CCOC)N1CCCC1
• Canonical SMILES: COCCN1CCC(C1)CNc1nc2nonc2nc1N1CCCC1
• InChI: InChI=1S/C16H25N7O2/c1-24-9-8-22-7-4-12(11-22)10-17-15-16(23-5-2-3-6-23)19-14-13(18-15)20-25-21-14/h12H,2-11H2,1H3,(H,17,18,20)
• InChIKey: QPNMIKOJURNMQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC Traditional name: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• Synonyms: N-{[1-(2-methoxyethyl)-3-pyrrolidinyl]methyl}-6-(1-pyrrolidinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.117603
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -2.3672938
• LogD (pH = 7.4): -0.71022433
• Log P: 0.7508867
• Molar Refractivity: 100.3698 cm^3
• Polarizability: 35.07218 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: 3.42
• LOG S: -2.51
• Polar Surface Area: 92.44 Å^2
• Rotatable Bonds: 6