2-(ethylamino)-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrimidine-5-carboxamide

• ChemBase ID: 779985
• Molecular Formular: C12H16N6O2S
• Molecular Mass: 308.35944
• Monoisotopic Mass: 308.10554478
• SMILES: n1c(noc1CNC(=O)c1cnc(nc1)NCC)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)c1cnc(nc1)NCC
• InChI: InChI=1S/C12H16N6O2S/c1-3-13-12-15-4-8(5-16-12)11(19)14-6-10-17-9(7-21-2)18-20-10/h4-5H,3,6-7H2,1-2H3,(H,14,19)(H,13,15,16)
• InChIKey: YGXLWIKCDSNWFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(ethylamino)-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrimidine-5-carboxamide
• Synonyms: 2-(ethylamino)-N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.252694
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.32258695
• LogD (pH = 7.4): 0.32267398
• Log P: 0.32267568
• Molar Refractivity: 83.2461 cm^3
• Polarizability: 29.601273 Å^3
• Polar Surface Area: 105.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.27
• LOG S: -2.53
• Polar Surface Area: 105.83 Å^2
• Rotatable Bonds: 7