5-{2-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 717178
• Molecular Formular: C14H14N4O2S
• Molecular Mass: 302.35156
• Monoisotopic Mass: 302.08374671
• SMILES: c1(c2c(ccs2)C)n(ccn1)CCc1c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: Cc1ccsc1c1nccn1CCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C14H14N4O2S/c1-9-3-7-21-11(9)12-15-4-6-18(12)5-2-10-8-16-14(20)17-13(10)19/h3-4,6-8H,2,5H2,1H3,(H2,16,17,19,20)
• InChIKey: PQYBDHFLTZSDRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-{2-[2-(3-methylthiophen-2-yl)imidazol-1-yl]ethyl}-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-{2-[2-(3-methyl-2-thienyl)-1H-imidazol-1-yl]ethyl}pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.012168
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1870588
• LogD (pH = 7.4): 1.4542919
• Log P: 1.4605181
• Molar Refractivity: 89.537 cm^3
• Polarizability: 30.288778 Å^3
• Polar Surface Area: 76.02 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: 1.35
• LOG S: -2.56
• Polar Surface Area: 83.54 Å^2
• Rotatable Bonds: 4