1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-[4-(methylsulfanyl)phenyl]ethan-1-one

• ChemBase ID: 618261
• Molecular Formular: C19H23N3O2S
• Molecular Mass: 357.46982
• Monoisotopic Mass: 357.15109799
• SMILES: N1(C(=O)Cc2ccc(SC)cc2)CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C19H23N3O2S/c1-13-20-17(11-18(23)21-13)15-4-3-9-22(12-15)19(24)10-14-5-7-16(25-2)8-6-14/h5-8,11,15H,3-4,9-10,12H2,1-2H3,(H,20,21,23)
• InChIKey: MMALIXBRTIEWFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-[4-(methylsulfanyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-[4-(methylsulfanyl)phenyl]ethanone
• Synonyms: 2-methyl-6-(1-{[4-(methylthio)phenyl]acetyl}-3-piperidinyl)-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.99715
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4492688
• LogD (pH = 7.4): 3.4492693
• Log P: 3.4492803
• Molar Refractivity: 101.5569 cm^3
• Polarizability: 38.755157 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.43
• LOG S: -3.03
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4