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

• ChemBase ID: 559468
• Molecular Formular: C21H33N3O4
• Molecular Mass: 391.50442
• Monoisotopic Mass: 391.24710655
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCCCOCC)C(=O)NC(CC)C
• Canonical SMILES: CCOCCCNC(=O)c1cn(cc(c1=O)C(=O)NC(CC)C)C1CCCC1
• InChI: InChI=1S/C21H33N3O4/c1-4-15(3)23-21(27)18-14-24(16-9-6-7-10-16)13-17(19(18)25)20(26)22-11-8-12-28-5-2/h13-16H,4-12H2,1-3H3,(H,22,26)(H,23,27)
• InChIKey: ZJUJPESLVJZXSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.048578
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6851516
• LogD (pH = 7.4): 1.685152
• Log P: 1.685152
• Molar Refractivity: 109.2596 cm^3
• Polarizability: 41.80704 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.07
• LOG S: -5.96
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 7