6-(piperidin-4-yl)-2-(thiophen-2-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 698856
• Molecular Formular: C13H15N3OS
• Molecular Mass: 261.3427
• Monoisotopic Mass: 261.09358312
• SMILES: n1c([nH]c(=O)cc1C1CCNCC1)c1sccc1
• Canonical SMILES: O=c1cc(nc([nH]1)c1cccs1)C1CCNCC1
• InChI: InChI=1S/C13H15N3OS/c17-12-8-10(9-3-5-14-6-4-9)15-13(16-12)11-2-1-7-18-11/h1-2,7-9,14H,3-6H2,(H,15,16,17)
• InChIKey: FQCJPNGPVKLZHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(piperidin-4-yl)-2-(thiophen-2-yl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-(piperidin-4-yl)-2-(thiophen-2-yl)-3H-pyrimidin-4-one
• Synonyms: 6-piperidin-4-yl-2-(2-thienyl)pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.844218
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9902079
• LogD (pH = 7.4): -1.0689949
• Log P: 0.1210732
• Molar Refractivity: 72.955 cm^3
• Polarizability: 27.323477 Å^3
• Polar Surface Area: 53.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.91
• LOG S: -1.89
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 2