2-[(phenylsulfanyl)methyl]-6-(piperidin-3-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 359092
• Molecular Formular: C16H19N3OS
• Molecular Mass: 301.40656
• Monoisotopic Mass: 301.12488324
• SMILES: c1(nc([nH]c(=O)c1)CSc1ccccc1)C1CNCCC1
• Canonical SMILES: O=c1cc(nc([nH]1)CSc1ccccc1)C1CCCNC1
• InChI: InChI=1S/C16H19N3OS/c20-16-9-14(12-5-4-8-17-10-12)18-15(19-16)11-21-13-6-2-1-3-7-13/h1-3,6-7,9,12,17H,4-5,8,10-11H2,(H,18,19,20)
• InChIKey: QDKFJSMIMVKGLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(phenylsulfanyl)methyl]-6-(piperidin-3-yl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-[(phenylsulfanyl)methyl]-6-(piperidin-3-yl)-3H-pyrimidin-4-one
• Synonyms: 2-[(phenylthio)methyl]-6-piperidin-3-ylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.04258
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7253952
• LogD (pH = 7.4): -0.8088422
• Log P: 0.6597095
• Molar Refractivity: 87.7012 cm^3
• Polarizability: 33.55291 Å^3
• Polar Surface Area: 53.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.19
• LOG S: -2.41
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4