N3-tert-butyl-1-(3-methylbutyl)-4-oxo-N5-[2-(pyridin-4-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 527168
• Molecular Formular: C23H32N4O3
• Molecular Mass: 412.52518
• Monoisotopic Mass: 412.2474409
• SMILES: c1(c(=O)c(cn(c1)CCC(C)C)C(=O)NCCc1ccncc1)C(=O)NC(C)(C)C
• Canonical SMILES: CC(CCn1cc(C(=O)NCCc2ccncc2)c(=O)c(c1)C(=O)NC(C)(C)C)C
• InChI: InChI=1S/C23H32N4O3/c1-16(2)9-13-27-14-18(20(28)19(15-27)22(30)26-23(3,4)5)21(29)25-12-8-17-6-10-24-11-7-17/h6-7,10-11,14-16H,8-9,12-13H2,1-5H3,(H,25,29)(H,26,30)
• InChIKey: NFANVHBNMXTXFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.915574
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.008797
• LogD (pH = 7.4): 2.123356
• Log P: 2.1250923
• Molar Refractivity: 117.936 cm^3
• Polarizability: 44.993855 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.15
• LOG S: -6.39
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 8