1-(cyclohexylmethyl)-4-oxo-N3-(propan-2-yl)-N5-(pyridin-4-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 394769
• Molecular Formular: C23H30N4O3
• Molecular Mass: 410.5093
• Monoisotopic Mass: 410.23179084
• SMILES: c1(c(=O)c(cn(c1)CC1CCCCC1)C(=O)NCc1ccncc1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)NCc1ccncc1)C
• InChI: InChI=1S/C23H30N4O3/c1-16(2)26-23(30)20-15-27(13-18-6-4-3-5-7-18)14-19(21(20)28)22(29)25-12-17-8-10-24-11-9-17/h8-11,14-16,18H,3-7,12-13H2,1-2H3,(H,25,29)(H,26,30)
• InChIKey: XPRUTXPKMXJLJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.772123
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9495353
• LogD (pH = 7.4): 2.0575986
• Log P: 2.0592196
• Molar Refractivity: 115.8656 cm^3
• Polarizability: 44.266922 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: -5.89
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 6