N3-tert-butyl-1-(3-methylbutyl)-4-oxo-N5-(pyridin-3-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 525574
• Molecular Formular: C22H30N4O3
• Molecular Mass: 398.4986
• Monoisotopic Mass: 398.23179084
• SMILES: c1(c(=O)c(cn(c1)CCC(C)C)C(=O)NCc1cnccc1)C(=O)NC(C)(C)C
• Canonical SMILES: CC(CCn1cc(C(=O)NCc2cccnc2)c(=O)c(c1)C(=O)NC(C)(C)C)C
• InChI: InChI=1S/C22H30N4O3/c1-15(2)8-10-26-13-17(20(28)24-12-16-7-6-9-23-11-16)19(27)18(14-26)21(29)25-22(3,4)5/h6-7,9,11,13-15H,8,10,12H2,1-5H3,(H,24,28)(H,25,29)
• InChIKey: UMEWUTYFNZLBIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-tert-butyl-1-(3-methylbutyl)-4-oxo-N5-(pyridin-3-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-tert-butyl-1-(3-methylbutyl)-4-oxo-N5-(pyridin-3-ylmethyl)pyridine-3,5-dicarboxamide
• Synonyms: N-(tert-butyl)-1-(3-methylbutyl)-4-oxo-N'-(3-pyridinylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.760139
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7639025
• LogD (pH = 7.4): 1.8354175
• Log P: 1.8364311
• Molar Refractivity: 113.181 cm^3
• Polarizability: 43.152718 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: 1.02
• LOG S: -5.91
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 7