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

• ChemBase ID: 787080
• Molecular Formular: C14H19N5O3S
• Molecular Mass: 337.39736
• Monoisotopic Mass: 337.12086049
• SMILES: n1c(c(C(=O)NCc2nc(no2)CSC)cnc1C(C)(C)C)O
• Canonical SMILES: CSCc1noc(n1)CNC(=O)c1cnc(nc1O)C(C)(C)C
• InChI: InChI=1S/C14H19N5O3S/c1-14(2,3)13-16-5-8(12(21)18-13)11(20)15-6-10-17-9(7-23-4)19-22-10/h5H,6-7H2,1-4H3,(H,15,20)(H,16,18,21)
• InChIKey: NQJAUUFGQIQFQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.8631525
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.1217837
• LogD (pH = 7.4): 3.1216426
• Log P: 3.1217873
• Molar Refractivity: 88.9789 cm^3
• Polarizability: 32.678196 Å^3
• Polar Surface Area: 114.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.99
• LOG S: -2.51
• Polar Surface Area: 114.03 Å^2
• Rotatable Bonds: 6