N3-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-N5-butyl-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 480214
• Molecular Formular: C23H29N5O3
• Molecular Mass: 423.50806
• Monoisotopic Mass: 423.22703981
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCCCC)C(=O)NCCc1nc2c([nH]1)cccc2
• Canonical SMILES: CCCCNC(=O)c1cn(cc(c1=O)C(=O)NCCc1nc2c([nH]1)cccc2)C(C)C
• InChI: InChI=1S/C23H29N5O3/c1-4-5-11-24-22(30)16-13-28(15(2)3)14-17(21(16)29)23(31)25-12-10-20-26-18-8-6-7-9-19(18)27-20/h6-9,13-15H,4-5,10-12H2,1-3H3,(H,24,30)(H,25,31)(H,26,27)
• InChIKey: SQZPXNYDCQVSNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-N5-butyl-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-N5-butyl-1-isopropyl-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-[2-(1H-benzimidazol-2-yl)ethyl]-N'-butyl-1-isopropyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.805469
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.8562385
• LogD (pH = 7.4): 2.0790994
• Log P: 2.082945
• Molar Refractivity: 119.088 cm^3
• Polarizability: 46.52089 Å^3
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.04
• LOG S: -7.26
• Polar Surface Area: 108.88 Å^2
• Rotatable Bonds: 6