N5-cyclooctyl-N3-methyl-4-oxo-N3-(propan-2-yl)-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 526321
• Molecular Formular: C25H34N4O3
• Molecular Mass: 438.56246
• Monoisotopic Mass: 438.26309097
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)Cc1ncccc1)C(=O)N(C(C)C)C
• Canonical SMILES: CC(N(C(=O)c1cn(Cc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1)C)C
• InChI: InChI=1S/C25H34N4O3/c1-18(2)28(3)25(32)22-17-29(15-20-13-9-10-14-26-20)16-21(23(22)30)24(31)27-19-11-7-5-4-6-8-12-19/h9-10,13-14,16-19H,4-8,11-12,15H2,1-3H3,(H,27,31)
• InChIKey: UFJNIUCGDIVDFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N5-cyclooctyl-N3-methyl-4-oxo-N3-(propan-2-yl)-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N5-cyclooctyl-N3-isopropyl-N3-methyl-4-oxo-1-(pyridin-2-ylmethyl)pyridine-3,5-dicarboxamide
• Synonyms: N'-cyclooctyl-N-isopropyl-N-methyl-4-oxo-1-(2-pyridinylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.175678
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9211025
• LogD (pH = 7.4): 2.9382684
• Log P: 2.938492
• Molar Refractivity: 124.7113 cm^3
• Polarizability: 47.946835 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.08
• LOG S: -5.99
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5