N3-cyclopentyl-1-(3-methylbutyl)-4-oxo-N5-[3-(pyridin-4-yl)propyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 544102
• Molecular Formular: C25H34N4O3
• Molecular Mass: 438.56246
• Monoisotopic Mass: 438.26309097
• SMILES: c1(c(=O)c(cn(c1)CCC(C)C)C(=O)NCCCc1ccncc1)C(=O)NC1CCCC1
• Canonical SMILES: CC(CCn1cc(C(=O)NCCCc2ccncc2)c(=O)c(c1)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C25H34N4O3/c1-18(2)11-15-29-16-21(24(31)27-12-5-6-19-9-13-26-14-10-19)23(30)22(17-29)25(32)28-20-7-3-4-8-20/h9-10,13-14,16-18,20H,3-8,11-12,15H2,1-2H3,(H,27,31)(H,28,32)
• InChIKey: HUUXREWUJMXQTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 2.7537024
• LogD (pH = 7.4): 2.8686597
• Log P: 2.8704033
• Molar Refractivity: 125.1446 cm^3
• Polarizability: 47.947945 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 15.016058
• H Acceptors: 5
• H Donor: 2

供应商提供(Chembridge)

• Log P: 1.76
• LOG S: -7.28
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 9
• H Acceptors: 4
• H Donor: 2