N6-cyclopentyl-N5-methyl-N5-[(1-methyl-1H-pyrazol-4-yl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase ID: 731706
• Molecular Formular: C15H20N8O
• Molecular Mass: 328.3723
• Monoisotopic Mass: 328.1760073
• SMILES: n1c2c(nc(c1N(Cc1cn(nc1)C)C)NC1CCCC1)non2
• Canonical SMILES: Cn1ncc(c1)CN(c1nc2nonc2nc1NC1CCCC1)C
• InChI: InChI=1S/C15H20N8O/c1-22(8-10-7-16-23(2)9-10)15-14(17-11-5-3-4-6-11)18-12-13(19-15)21-24-20-12/h7,9,11H,3-6,8H2,1-2H3,(H,17,18,20)
• InChIKey: XKGDZPHDKSXLNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N6-cyclopentyl-N5-methyl-N5-[(1-methyl-1H-pyrazol-4-yl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC Traditional name: N6-cyclopentyl-N5-methyl-N5-[(1-methylpyrazol-4-yl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• Synonyms: N'-cyclopentyl-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl][1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.551357
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.8146247
• LogD (pH = 7.4): 1.8147038
• Log P: 1.8147049
• Molar Refractivity: 106.1452 cm^3
• Polarizability: 32.54184 Å^3
• Polar Surface Area: 97.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.98
• LOG S: -3.88
• Polar Surface Area: 97.79 Å^2
• Rotatable Bonds: 5