2-(2,2-dimethylpropanamido)-N-ethyl-5-methyl-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide

• ChemBase ID: 827318
• Molecular Formular: C19H25N3O2S
• Molecular Mass: 359.4857
• Monoisotopic Mass: 359.16674806
• SMILES: c1(c(NC(=O)C(C)(C)C)sc(c1)C)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)c1cc(sc1NC(=O)C(C)(C)C)C)Cc1ccncc1
• InChI: InChI=1S/C19H25N3O2S/c1-6-22(12-14-7-9-20-10-8-14)17(23)15-11-13(2)25-16(15)21-18(24)19(3,4)5/h7-11H,6,12H2,1-5H3,(H,21,24)
• InChIKey: ZNSFRCMRNLMOGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-dimethylpropanamido)-N-ethyl-5-methyl-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide
• IUPAC Traditional name: 2-(2,2-dimethylpropanamido)-N-ethyl-5-methyl-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide
• Synonyms: 2-[(2,2-dimethylpropanoyl)amino]-N-ethyl-5-methyl-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.358879
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3047857
• LogD (pH = 7.4): 4.4123197
• Log P: 4.4143925
• Molar Refractivity: 102.0215 cm^3
• Polarizability: 38.225315 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.84
• LOG S: -2.95
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6