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

• ChemBase ID: 596187
• Molecular Formular: C17H29N7O2
• Molecular Mass: 363.45786
• Monoisotopic Mass: 363.2382732
• SMILES: c12c(nc(c(n1)NCC1CN(C(C)C)CCC1)NCCCOC)non2
• Canonical SMILES: COCCCNc1nc2nonc2nc1NCC1CCCN(C1)C(C)C
• InChI: InChI=1S/C17H29N7O2/c1-12(2)24-8-4-6-13(11-24)10-19-15-14(18-7-5-9-25-3)20-16-17(21-15)23-26-22-16/h12-13H,4-11H2,1-3H3,(H,18,20,22)(H,19,21,23)
• InChIKey: UEJBIRIFIVNACV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N5-(3-methoxypropyl)-N6-{[1-(propan-2-yl)piperidin-3-yl]methyl}-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC Traditional name: N5-[(1-isopropylpiperidin-3-yl)methyl]-N6-(3-methoxypropyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• Synonyms: N-[(1-isopropyl-3-piperidinyl)methyl]-N'-(3-methoxypropyl)[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.001991
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -2.3634863
• LogD (pH = 7.4): -0.9888514
• Log P: 0.9877349
• Molar Refractivity: 107.2278 cm^3
• Polarizability: 37.61907 Å^3
• Polar Surface Area: 101.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 4.13
• LOG S: -3.11
• Polar Surface Area: 101.23 Å^2
• Rotatable Bonds: 7