N-[(5-chlorothiophen-2-yl)methyl]-4-ethyl-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 583236
• Molecular Formular: C13H16ClN3O2S
• Molecular Mass: 313.80304
• Monoisotopic Mass: 313.06517545
• SMILES: C1(=C(NC(=O)NC1CC)C)C(=O)NCc1sc(cc1)Cl
• Canonical SMILES: CCC1NC(=O)NC(=C1C(=O)NCc1ccc(s1)Cl)C
• InChI: InChI=1S/C13H16ClN3O2S/c1-3-9-11(7(2)16-13(19)17-9)12(18)15-6-8-4-5-10(14)20-8/h4-5,9H,3,6H2,1-2H3,(H,15,18)(H2,16,17,19)
• InChIKey: LMTDQRPRIBETHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chlorothiophen-2-yl)methyl]-4-ethyl-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(5-chlorothiophen-2-yl)methyl]-4-ethyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• Synonyms: N-[(5-chloro-2-thienyl)methyl]-4-ethyl-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.394084
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.4832523
• LogD (pH = 7.4): 1.483249
• Log P: 1.4832529
• Molar Refractivity: 78.7623 cm^3
• Polarizability: 30.16103 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.43
• LOG S: -3.56
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 4