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

• ChemBase ID: 476699
• Molecular Formular: C25H34N4O3
• Molecular Mass: 438.56246
• Monoisotopic Mass: 438.26309097
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCCCc1ccncc1)C(=O)NC1CCCCCC1
• Canonical SMILES: CC(n1cc(C(=O)NCCCc2ccncc2)c(=O)c(c1)C(=O)NC1CCCCCC1)C
• InChI: InChI=1S/C25H34N4O3/c1-18(2)29-16-21(24(31)27-13-7-8-19-11-14-26-15-12-19)23(30)22(17-29)25(32)28-20-9-5-3-4-6-10-20/h11-12,14-18,20H,3-10,13H2,1-2H3,(H,27,31)(H,28,32)
• InChIKey: RPGFDSOGKVUXIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.936112
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8053045
• LogD (pH = 7.4): 2.920262
• Log P: 2.9220054
• Molar Refractivity: 125.0918 cm^3
• Polarizability: 47.947945 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.73
• LOG S: -7.0
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 7