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

• ChemBase ID: 430028
• Molecular Formular: C21H29N7O2
• Molecular Mass: 411.50066
• Monoisotopic Mass: 411.2382732
• SMILES: c12nc(c(nc1non2)NCc1ccccc1)N(CC1CCN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(CC1)CN(c1nc2nonc2nc1NCc1ccccc1)C
• InChI: InChI=1S/C21H29N7O2/c1-27(15-17-8-10-28(11-9-17)12-13-29-2)21-20(22-14-16-6-4-3-5-7-16)23-18-19(24-21)26-30-25-18/h3-7,17H,8-15H2,1-2H3,(H,22,23,25)
• InChIKey: UFBIJBOJFBCAMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.749893
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -0.7241324
• LogD (pH = 7.4): 0.87315375
• Log P: 2.4725742
• Molar Refractivity: 122.1412 cm^3
• Polarizability: 43.496338 Å^3
• Polar Surface Area: 92.44 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.79
• LOG S: -3.81
• Polar Surface Area: 92.44 Å^2
• Rotatable Bonds: 8