2-ethyl-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-5-carboxamide

• ChemBase ID: 408995
• Molecular Formular: C16H16N4OS2
• Molecular Mass: 344.45444
• Monoisotopic Mass: 344.07655315
• SMILES: n1c(scc1CN(C(=O)c1cnc(nc1)CC)C)c1sccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(Cc1csc(n1)c1cccs1)C
• InChI: InChI=1S/C16H16N4OS2/c1-3-14-17-7-11(8-18-14)16(21)20(2)9-12-10-23-15(19-12)13-5-4-6-22-13/h4-8,10H,3,9H2,1-2H3
• InChIKey: QAJDEHPYVYKAQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-ethyl-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-5-carboxamide
• Synonyms: 2-ethyl-N-methyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6126013
• LogD (pH = 7.4): 2.6126392
• Log P: 2.6126397
• Molar Refractivity: 102.1357 cm^3
• Polarizability: 35.01189 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.64
• LOG S: -3.11
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 5