5-cyano-N,4-dimethyl-6-oxo-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1,6-dihydropyridine-3-carboxamide

• ChemBase ID: 708769
• Molecular Formular: C17H14N4O2S2
• Molecular Mass: 370.44866
• Monoisotopic Mass: 370.05581771
• SMILES: c1(c(c(c(=O)[nH]c1)C#N)C)C(=O)N(Cc1nc(sc1)c1sccc1)C
• Canonical SMILES: N#Cc1c(=O)[nH]cc(c1C)C(=O)N(Cc1csc(n1)c1cccs1)C
• InChI: InChI=1S/C17H14N4O2S2/c1-10-12(6-18)15(22)19-7-13(10)17(23)21(2)8-11-9-25-16(20-11)14-4-3-5-24-14/h3-5,7,9H,8H2,1-2H3,(H,19,22)
• InChIKey: WTCYYXFHOYRDFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyano-N,4-dimethyl-6-oxo-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1,6-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-cyano-N,4-dimethyl-6-oxo-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyridine-3-carboxamide
• Synonyms: 5-cyano-N,4-dimethyl-6-oxo-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-1,6-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.0053573
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4023602
• LogD (pH = 7.4): 0.9806915
• Log P: 1.4142013
• Molar Refractivity: 106.286 cm^3
• Polarizability: 36.575386 Å^3
• Polar Surface Area: 86.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.02
• LOG S: -3.04
• Polar Surface Area: 89.85 Å^2
• Rotatable Bonds: 4