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

• ChemBase ID: 518427
• Molecular Formular: C23H30N4O3
• Molecular Mass: 410.5093
• Monoisotopic Mass: 410.23179084
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCCC(C)C)C(=O)NCc1ccncc1
• Canonical SMILES: CC(CCNC(=O)c1cn(cc(c1=O)C(=O)NCc1ccncc1)C1CCCC1)C
• InChI: InChI=1S/C23H30N4O3/c1-16(2)7-12-25-22(29)19-14-27(18-5-3-4-6-18)15-20(21(19)28)23(30)26-13-17-8-10-24-11-9-17/h8-11,14-16,18H,3-7,12-13H2,1-2H3,(H,25,29)(H,26,30)
• InChIKey: RQDDNIYEGCMFLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.666685
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.027489
• LogD (pH = 7.4): 2.1355524
• Log P: 2.1371734
• Molar Refractivity: 115.7886 cm^3
• Polarizability: 44.266922 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: 1.25
• LOG S: -6.45
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 7