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

• ChemBase ID: 726101
• Molecular Formular: C17H29N7O3
• Molecular Mass: 379.45726
• Monoisotopic Mass: 379.23318782
• SMILES: c12nc(c(nc1non2)NCCCOC)N(CC1CN(CC1)CCOC)C
• Canonical SMILES: COCCCNc1nc2nonc2nc1N(CC1CCN(C1)CCOC)C
• InChI: InChI=1S/C17H29N7O3/c1-23(11-13-5-7-24(12-13)8-10-26-3)17-16(18-6-4-9-25-2)19-14-15(20-17)22-27-21-14/h13H,4-12H2,1-3H3,(H,18,19,21)
• InChIKey: WXONIJUYILUHKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N5-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-N6-(3-methoxypropyl)-N5-methyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC Traditional name: N5-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-N6-(3-methoxypropyl)-N5-methyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• Synonyms: N-{[1-(2-methoxyethyl)-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: 9
• H Donor: 1
• LogD (pH = 5.5): -2.767565
• LogD (pH = 7.4): -1.1152966
• Log P: 0.35807347
• Molar Refractivity: 108.7377 cm^3
• Polarizability: 38.348095 Å^3
• Polar Surface Area: 101.67 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.87
• LOG S: -1.94
• Polar Surface Area: 101.67 Å^2
• Rotatable Bonds: 9