2-methoxy-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 492681
• Molecular Formular: C17H16N6O3
• Molecular Mass: 352.34734
• Monoisotopic Mass: 352.1283884
• SMILES: c1(nc(on1)CNC(=O)c1c(nc2c(c1)CCC2)OC)c1ncccn1
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C17H16N6O3/c1-25-17-11(8-10-4-2-5-12(10)21-17)16(24)20-9-13-22-15(23-26-13)14-18-6-3-7-19-14/h3,6-8H,2,4-5,9H2,1H3,(H,20,24)
• InChIKey: KOMPVFGLABFODO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC Traditional name: 2-methoxy-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• Synonyms: 2-methoxy-N-{[3-(2-pyrimidinyl)-1,2,4-oxadiazol-5-yl]methyl}-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.966814
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.902366
• LogD (pH = 7.4): 1.9029033
• Log P: 1.9029113
• Molar Refractivity: 114.0163 cm^3
• Polarizability: 33.927177 Å^3
• Polar Surface Area: 115.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.62
• LOG S: -3.15
• Polar Surface Area: 115.92 Å^2
• Rotatable Bonds: 5