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

• ChemBase ID: 792755
• Molecular Formular: C21H29N3O3S
• Molecular Mass: 403.53826
• Monoisotopic Mass: 403.1929628
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCCc1sccc1)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1cn(cc(c1=O)C(=O)NCCc1cccs1)C(C)C)C)C
• InChI: InChI=1S/C21H29N3O3S/c1-14(2)11-23(5)21(27)18-13-24(15(3)4)12-17(19(18)25)20(26)22-9-8-16-7-6-10-28-16/h6-7,10,12-15H,8-9,11H2,1-5H3,(H,22,26)
• InChIKey: PDIZTUQXFXHOLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.359044
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.83213
• LogD (pH = 7.4): 2.8321307
• Log P: 2.8321307
• Molar Refractivity: 112.6737 cm^3
• Polarizability: 42.718235 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.06
• LOG S: -5.8
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 6