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

• ChemBase ID: 361699
• Molecular Formular: C15H19N3O2S
• Molecular Mass: 305.39526
• Monoisotopic Mass: 305.11979786
• SMILES: c1(c(c(sc1)C)CC)C(=O)NCCc1[nH]c(=O)cc(n1)C
• Canonical SMILES: CCc1c(C)scc1C(=O)NCCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C15H19N3O2S/c1-4-11-10(3)21-8-12(11)15(20)16-6-5-13-17-9(2)7-14(19)18-13/h7-8H,4-6H2,1-3H3,(H,16,20)(H,17,18,19)
• InChIKey: TWTKZKVXDVJPQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-5-methyl-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]thiophene-3-carboxamide
• IUPAC Traditional name: 4-ethyl-5-methyl-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]thiophene-3-carboxamide
• Synonyms: 4-ethyl-5-methyl-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]thiophene-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.247033
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0630908
• LogD (pH = 7.4): 2.057756
• Log P: 2.0631855
• Molar Refractivity: 85.1465 cm^3
• Polarizability: 31.08115 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: 1.99
• LOG S: -3.13
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 5