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

• ChemBase ID: 859504
• Molecular Formular: C24H33N3O3S
• Molecular Mass: 443.60212
• Monoisotopic Mass: 443.22426293
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NC(Cc1cscc1)C)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1cn(cc(c1=O)C(=O)NC(Cc1cscc1)C)C1CCCC1)C)C
• InChI: InChI=1S/C24H33N3O3S/c1-16(2)12-26(4)24(30)21-14-27(19-7-5-6-8-19)13-20(22(21)28)23(29)25-17(3)11-18-9-10-31-15-18/h9-10,13-17,19H,5-8,11-12H2,1-4H3,(H,25,29)
• InChIKey: WWMROEIRDFTUHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.283002
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6975844
• LogD (pH = 7.4): 3.697585
• Log P: 3.697585
• Molar Refractivity: 124.4438 cm^3
• Polarizability: 47.506554 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: 2.0
• LOG S: -5.94
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 7