N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase ID: 347763
• Molecular Formular: C20H26N4O2S
• Molecular Mass: 386.51104
• Monoisotopic Mass: 386.17764709
• SMILES: c1(C(=O)N(C2CCCCC2)CCSCC)c(nc(nc1)c1ncccc1)O
• Canonical SMILES: CCSCCN(C(=O)c1cnc(nc1O)c1ccccn1)C1CCCCC1
• InChI: InChI=1S/C20H26N4O2S/c1-2-27-13-12-24(15-8-4-3-5-9-15)20(26)16-14-22-18(23-19(16)25)17-10-6-7-11-21-17/h6-7,10-11,14-15H,2-5,8-9,12-13H2,1H3,(H,22,23,25)
• InChIKey: UYQIMWCGQXPLJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• Synonyms: N-cyclohexyl-N-[2-(ethylthio)ethyl]-4-hydroxy-2-pyridin-2-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.609503
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.4744477
• LogD (pH = 7.4): 4.4742227
• Log P: 4.4744835
• Molar Refractivity: 119.7086 cm^3
• Polarizability: 42.121845 Å^3
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.91
• LOG S: -4.5
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 7