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

• ChemBase ID: 365861
• Molecular Formular: C19H31N7O2
• Molecular Mass: 389.49514
• Monoisotopic Mass: 389.25392327
• SMILES: n1c2c(nc(c1N(CC1CCN(CC1)CCOC)C)NC1CCCC1)non2
• Canonical SMILES: COCCN1CCC(CC1)CN(c1nc2nonc2nc1NC1CCCC1)C
• InChI: InChI=1S/C19H31N7O2/c1-25(13-14-7-9-26(10-8-14)11-12-27-2)19-18(20-15-5-3-4-6-15)21-16-17(22-19)24-28-23-16/h14-15H,3-13H2,1-2H3,(H,20,21,23)
• InChIKey: QYOKOCUXGRCLIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N6-cyclopentyl-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-cyclopentyl-N5-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N5-methyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• Synonyms: N'-cyclopentyl-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: 17.578157
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -1.0939636
• LogD (pH = 7.4): 0.5032678
• Log P: 2.102803
• Molar Refractivity: 113.9418 cm^3
• Polarizability: 40.56781 Å^3
• Polar Surface Area: 92.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.82
• LOG S: -3.41
• Polar Surface Area: 92.44 Å^2
• Rotatable Bonds: 7