N-[2-(cyclohexylsulfanyl)ethyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide

• ChemBase ID: 623290
• Molecular Formular: C14H21N3O2S
• Molecular Mass: 295.40044
• Monoisotopic Mass: 295.13544793
• SMILES: c1(c(nc(nc1)C)O)C(=O)NCCSC1CCCCC1
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)NCCSC1CCCCC1
• InChI: InChI=1S/C14H21N3O2S/c1-10-16-9-12(14(19)17-10)13(18)15-7-8-20-11-5-3-2-4-6-11/h9,11H,2-8H2,1H3,(H,15,18)(H,16,17,19)
• InChIKey: VYZVYTGTTMKHFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohexylsulfanyl)ethyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-(cyclohexylsulfanyl)ethyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide
• Synonyms: N-[2-(cyclohexylthio)ethyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.947233
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.777692
• LogD (pH = 7.4): 2.7775779
• Log P: 2.7776976
• Molar Refractivity: 81.8547 cm^3
• Polarizability: 30.839098 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.34
• LOG S: -3.35
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 5