5-methoxy-4-oxo-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1,4-dihydropyridine-2-carboxamide

• ChemBase ID: 334070
• Molecular Formular: C13H16N4O3S
• Molecular Mass: 308.35614
• Monoisotopic Mass: 308.09431139
• SMILES: c1(c(snn1)CNC(=O)c1cc(=O)c(c[nH]1)OC)C(C)C
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)NCc1snnc1C(C)C
• InChI: InChI=1S/C13H16N4O3S/c1-7(2)12-11(21-17-16-12)6-15-13(19)8-4-9(18)10(20-3)5-14-8/h4-5,7H,6H2,1-3H3,(H,14,18)(H,15,19)
• InChIKey: PQVKNNLXEPDGBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-4-oxo-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1,4-dihydropyridine-2-carboxamide
• IUPAC Traditional name: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-5-methoxy-4-oxo-1H-pyridine-2-carboxamide
• Synonyms: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.2812805
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0045878
• LogD (pH = 7.4): 0.99925816
• Log P: 1.0046571
• Molar Refractivity: 80.8468 cm^3
• Polarizability: 29.452341 Å^3
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.3
• LOG S: -2.5
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 5