2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[1-(thiophen-2-yl)propyl]acetamide

• ChemBase ID: 546157
• Molecular Formular: C15H19N3O2S
• Molecular Mass: 305.39526
• Monoisotopic Mass: 305.11979786
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)NC(c1sccc1)CC
• Canonical SMILES: CCC(c1cccs1)NC(=O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C15H19N3O2S/c1-4-12(13-6-5-7-21-13)18-14(19)8-11-9(2)16-10(3)17-15(11)20/h5-7,12H,4,8H2,1-3H3,(H,18,19)(H,16,17,20)
• InChIKey: RNKHXKIJQKFYTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[1-(thiophen-2-yl)propyl]acetamide
• IUPAC Traditional name: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[1-(thiophen-2-yl)propyl]acetamide
• Synonyms: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[1-(2-thienyl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.217187
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2059597
• LogD (pH = 7.4): 1.200239
• Log P: 1.2060515
• Molar Refractivity: 82.9565 cm^3
• Polarizability: 31.438477 Å^3
• Polar Surface Area: 70.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.49
• LOG S: -2.7
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 5