N3-(butan-2-yl)-1-cyclopentyl-4-oxo-N5-(thiophen-3-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 560563
• Molecular Formular: C21H27N3O3S
• Molecular Mass: 401.52238
• Monoisotopic Mass: 401.17731274
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCc1cscc1)C(=O)NC(CC)C
• Canonical SMILES: CCC(NC(=O)c1cn(cc(c1=O)C(=O)NCc1cscc1)C1CCCC1)C
• InChI: InChI=1S/C21H27N3O3S/c1-3-14(2)23-21(27)18-12-24(16-6-4-5-7-16)11-17(19(18)25)20(26)22-10-15-8-9-28-13-15/h8-9,11-14,16H,3-7,10H2,1-2H3,(H,22,26)(H,23,27)
• InChIKey: RJDGRHGMWXDVTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-(butan-2-yl)-1-cyclopentyl-4-oxo-N5-(thiophen-3-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: 1-cyclopentyl-4-oxo-N3-(sec-butyl)-N5-(thiophen-3-ylmethyl)pyridine-3,5-dicarboxamide
• Synonyms: N-(sec-butyl)-1-cyclopentyl-4-oxo-N'-(3-thienylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.821586
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8202746
• LogD (pH = 7.4): 2.820275
• Log P: 2.820275
• Molar Refractivity: 110.3205 cm^3
• Polarizability: 41.994316 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: 1.78
• LOG S: -6.71
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 6