N6-(3-methoxypropyl)-N5-methyl-N5-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase ID: 370049
• Molecular Formular: C18H31N7O2
• Molecular Mass: 377.48444
• Monoisotopic Mass: 377.25392327
• SMILES: c12nc(c(nc1non2)NCCCOC)N(CC1CN(CC(C)C)CC1)C
• Canonical SMILES: COCCCNc1nc2nonc2nc1N(CC1CCN(C1)CC(C)C)C
• InChI: InChI=1S/C18H31N7O2/c1-13(2)10-25-8-6-14(12-25)11-24(3)18-17(19-7-5-9-26-4)20-15-16(21-18)23-27-22-15/h13-14H,5-12H2,1-4H3,(H,19,20,22)
• InChIKey: FZHXYJMEORIPHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N6-(3-methoxypropyl)-N5-methyl-N5-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC Traditional name: N6-(3-methoxypropyl)-N5-methyl-N5-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• Synonyms: N-[(1-isobutyl-3-pyrrolidinyl)methyl]-N'-(3-methoxypropyl)-N-methyl[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.266516
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -1.7905446
• LogD (pH = 7.4): -0.73683715
• Log P: 1.6493522
• Molar Refractivity: 111.4384 cm^3
• Polarizability: 39.451984 Å^3
• Polar Surface Area: 92.44 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.25
• LOG S: -2.93
• Polar Surface Area: 92.44 Å^2
• Rotatable Bonds: 8