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

• ChemBase ID: 498853
• Molecular Formular: C15H19N3O4S2
• Molecular Mass: 369.45906
• Monoisotopic Mass: 369.0816981
• SMILES: S(=O)(=O)(c1c(=O)[nH]c(=O)[nH]c1)N1C(CCc2sccc2)CCCC1
• Canonical SMILES: O=c1[nH]c(=O)[nH]cc1S(=O)(=O)N1CCCCC1CCc1cccs1
• InChI: InChI=1S/C15H19N3O4S2/c19-14-13(10-16-15(20)17-14)24(21,22)18-8-2-1-4-11(18)6-7-12-5-3-9-23-12/h3,5,9-11H,1-2,4,6-8H2,(H2,16,17,19,20)
• InChIKey: DWWIDFCAHZAVKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.256834
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5354753
• LogD (pH = 7.4): 1.5296221
• Log P: 1.5355505
• Molar Refractivity: 90.7318 cm^3
• Polarizability: 35.406017 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.36
• LOG S: -4.11
• Polar Surface Area: 103.1 Å^2
• Rotatable Bonds: 4