N3-tert-butyl-4-oxo-1-(propan-2-yl)-N5-[2-(thiophen-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 633813
• Molecular Formular: C20H27N3O3S
• Molecular Mass: 389.51168
• Monoisotopic Mass: 389.17731274
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCCc1sccc1)C(=O)NC(C)(C)C
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC(C)(C)C)C(C)C)NCCc1cccs1
• InChI: InChI=1S/C20H27N3O3S/c1-13(2)23-11-15(18(25)21-9-8-14-7-6-10-27-14)17(24)16(12-23)19(26)22-20(3,4)5/h6-7,10-13H,8-9H2,1-5H3,(H,21,25)(H,22,26)
• InChIKey: IYILBAXRTXTPKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-tert-butyl-4-oxo-1-(propan-2-yl)-N5-[2-(thiophen-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-tert-butyl-1-isopropyl-4-oxo-N5-[2-(thiophen-2-yl)ethyl]pyridine-3,5-dicarboxamide
• Synonyms: N-(tert-butyl)-1-isopropyl-4-oxo-N'-[2-(2-thienyl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.921044
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4181106
• LogD (pH = 7.4): 2.418111
• Log P: 2.418111
• Molar Refractivity: 107.8384 cm^3
• Polarizability: 40.881832 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.14
• LOG S: -6.42
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 6