1-cyclohexyl-N3-(2-methylpropyl)-4-oxo-N5-(pyridin-3-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 747627
• Molecular Formular: C23H30N4O3
• Molecular Mass: 410.5093
• Monoisotopic Mass: 410.23179084
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCC(C)C)C(=O)NCc1cnccc1
• Canonical SMILES: CC(CNC(=O)c1cn(cc(c1=O)C(=O)NCc1cccnc1)C1CCCCC1)C
• InChI: InChI=1S/C23H30N4O3/c1-16(2)11-25-22(29)19-14-27(18-8-4-3-5-9-18)15-20(21(19)28)23(30)26-13-17-7-6-10-24-12-17/h6-7,10,12,14-16,18H,3-5,8-9,11,13H2,1-2H3,(H,25,29)(H,26,30)
• InChIKey: VGJXLGZBYAYGTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-N3-(2-methylpropyl)-4-oxo-N5-(pyridin-3-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: 1-cyclohexyl-N3-(2-methylpropyl)-4-oxo-N5-(pyridin-3-ylmethyl)pyridine-3,5-dicarboxamide
• Synonyms: 1-cyclohexyl-N-isobutyl-4-oxo-N'-(3-pyridinylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.809791
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1425984
• LogD (pH = 7.4): 2.2141135
• Log P: 2.215127
• Molar Refractivity: 115.7116 cm^3
• Polarizability: 44.267174 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.28
• LOG S: -6.24
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 6