N-[(5-chlorothiophen-2-yl)methyl]-2-ethylpyrimidine-5-carboxamide

• ChemBase ID: 784605
• Molecular Formular: C12H12ClN3OS
• Molecular Mass: 281.76118
• Monoisotopic Mass: 281.0389607
• SMILES: s1c(ccc1CNC(=O)c1cnc(nc1)CC)Cl
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCc1ccc(s1)Cl
• InChI: InChI=1S/C12H12ClN3OS/c1-2-11-14-5-8(6-15-11)12(17)16-7-9-3-4-10(13)18-9/h3-6H,2,7H2,1H3,(H,16,17)
• InChIKey: AACHQYRVIPMVMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chlorothiophen-2-yl)methyl]-2-ethylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(5-chlorothiophen-2-yl)methyl]-2-ethylpyrimidine-5-carboxamide
• Synonyms: N-[(5-chloro-2-thienyl)methyl]-2-ethylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.021609
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.419545
• LogD (pH = 7.4): 2.4195561
• Log P: 2.4195573
• Molar Refractivity: 71.4159 cm^3
• Polarizability: 27.068308 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.07
• LOG S: -3.02
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 4