5-methyl-1-(2-oxo-2-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 523941
• Molecular Formular: C18H23N3O3S
• Molecular Mass: 361.45852
• Monoisotopic Mass: 361.14601261
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1C(CCc2sccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1cccs1)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C18H23N3O3S/c1-13-11-20(18(24)19-17(13)23)12-16(22)21-9-3-2-5-14(21)7-8-15-6-4-10-25-15/h4,6,10-11,14H,2-3,5,7-9,12H2,1H3,(H,19,23,24)
• InChIKey: SSPKODRENWABMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-(2-oxo-2-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-methyl-1-(2-oxo-2-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}ethyl)-3H-pyrimidine-2,4-dione
• Synonyms: 5-methyl-1-(2-oxo-2-{2-[2-(2-thienyl)ethyl]-1-piperidinyl}ethyl)-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.001405
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1630323
• LogD (pH = 7.4): 2.1619723
• Log P: 2.163046
• Molar Refractivity: 95.748 cm^3
• Polarizability: 36.741276 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.4
• LOG S: -3.88
• Polar Surface Area: 75.17 Å^2
• Rotatable Bonds: 5