N3-cycloheptyl-4-oxo-1-(propan-2-yl)-N5-[2-(pyridin-3-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 842397
• Molecular Formular: C24H32N4O3
• Molecular Mass: 424.53588
• Monoisotopic Mass: 424.2474409
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCCc1cnccc1)C(=O)NC1CCCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C(C)C)NCCc1cccnc1
• InChI: InChI=1S/C24H32N4O3/c1-17(2)28-15-20(23(30)26-13-11-18-8-7-12-25-14-18)22(29)21(16-28)24(31)27-19-9-5-3-4-6-10-19/h7-8,12,14-17,19H,3-6,9-11,13H2,1-2H3,(H,26,30)(H,27,31)
• InChIKey: NPWRYXNFMJXRKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-cycloheptyl-4-oxo-1-(propan-2-yl)-N5-[2-(pyridin-3-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-cycloheptyl-1-isopropyl-4-oxo-N5-[2-(pyridin-3-yl)ethyl]pyridine-3,5-dicarboxamide
• Synonyms: N-cycloheptyl-1-isopropyl-4-oxo-N'-[2-(3-pyridinyl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.833648
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.386545
• LogD (pH = 7.4): 2.4761312
• Log P: 2.4774368
• Molar Refractivity: 120.4908 cm^3
• Polarizability: 46.108223 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.35
• LOG S: -6.55
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 6