N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 652083
• Molecular Formular: C16H15N5O2S
• Molecular Mass: 341.3876
• Monoisotopic Mass: 341.09464575
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)NC(c1sc(nn1)N)C
• Canonical SMILES: Nc1nnc(s1)C(NC(=O)c1ccc([nH]c1=O)c1ccccc1)C
• InChI: InChI=1S/C16H15N5O2S/c1-9(15-20-21-16(17)24-15)18-13(22)11-7-8-12(19-14(11)23)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,21)(H,18,22)(H,19,23)
• InChIKey: DDKSIAKLCFMFCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
• Synonyms: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-oxo-6-phenyl-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.106724
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.31550506
• LogD (pH = 7.4): 0.3147618
• Log P: 0.31551692
• Molar Refractivity: 94.46 cm^3
• Polarizability: 34.02664 Å^3
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.55
• LOG S: -2.16
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 4