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

• ChemBase ID: 645947
• Molecular Formular: C21H27N3O3S
• Molecular Mass: 401.52238
• Monoisotopic Mass: 401.17731274
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCc1sccc1)C(=O)NC(CC)C
• Canonical SMILES: CCC(NC(=O)c1cn(cc(c1=O)C(=O)NCc1cccs1)C1CCCC1)C
• InChI: InChI=1S/C21H27N3O3S/c1-3-14(2)23-21(27)18-13-24(15-7-4-5-8-15)12-17(19(18)25)20(26)22-11-16-9-6-10-28-16/h6,9-10,12-15H,3-5,7-8,11H2,1-2H3,(H,22,26)(H,23,27)
• InChIKey: HDSUYDVDKYQPOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.046732
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.952714
• LogD (pH = 7.4): 2.9527142
• Log P: 2.9527144
• Molar Refractivity: 110.1046 cm^3
• Polarizability: 41.99692 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: -6.78
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 6