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

• ChemBase ID: 472203
• Molecular Formular: C14H17N7OS
• Molecular Mass: 331.39608
• Monoisotopic Mass: 331.1215292
• SMILES: n1c2c(nc(c1N(Cc1nccs1)C)NC1CCCC1)non2
• Canonical SMILES: CN(c1nc2nonc2nc1NC1CCCC1)Cc1nccs1
• InChI: InChI=1S/C14H17N7OS/c1-21(8-10-15-6-7-23-10)14-13(16-9-4-2-3-5-9)17-11-12(18-14)20-22-19-11/h6-7,9H,2-5,8H2,1H3,(H,16,17,19)
• InChIKey: KHDOCCOINLIVPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.538052
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.11861
• LogD (pH = 7.4): 2.1188016
• Log P: 2.118804
• Molar Refractivity: 91.7772 cm^3
• Polarizability: 31.792446 Å^3
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.21
• LOG S: -3.79
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 5