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

• ChemBase ID: 469076
• Molecular Formular: C21H29N3O3S
• Molecular Mass: 403.53826
• Monoisotopic Mass: 403.1929628
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC(C)(C)C)C(=O)NC(Cc1cscc1)C
• Canonical SMILES: CC(NC(=O)c1cn(cc(c1=O)C(=O)NC(C)(C)C)C(C)C)Cc1cscc1
• InChI: InChI=1S/C21H29N3O3S/c1-13(2)24-10-16(18(25)17(11-24)20(27)23-21(4,5)6)19(26)22-14(3)9-15-7-8-28-12-15/h7-8,10-14H,9H2,1-6H3,(H,22,26)(H,23,27)
• InChIKey: VOXJNZNVLNGDEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2
• Log P: 1.45
• LOG S: -6.2

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.85243
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7022462
• LogD (pH = 7.4): 2.7022467
• Log P: 2.7022467
• Molar Refractivity: 112.3627 cm^3
• Polarizability: 42.716732 Å^3
• Polar Surface Area: 78.51 Å^2