2-oxo-6-(propan-2-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 776034
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)NCCNc1cnccc1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C(C)C)NCCNc1cccnc1
• InChI: InChI=1S/C16H20N4O2/c1-11(2)14-6-5-13(16(22)20-14)15(21)19-9-8-18-12-4-3-7-17-10-12/h3-7,10-11,18H,8-9H2,1-2H3,(H,19,21)(H,20,22)
• InChIKey: HPVKGTANYXQCFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-6-(propan-2-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 6-isopropyl-2-oxo-N-[2-(pyridin-3-ylamino)ethyl]-1H-pyridine-3-carboxamide
• Synonyms: 6-isopropyl-2-oxo-N-[2-(pyridin-3-ylamino)ethyl]-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.694667
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.109230705
• LogD (pH = 7.4): 0.1616562
• Log P: 0.16723295
• Molar Refractivity: 87.7791 cm^3
• Polarizability: 32.039703 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.88
• LOG S: -1.95
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 6