1-(2-methylpropyl)-4-oxo-N3-(2-phenylpropyl)-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 742150
• Molecular Formular: C23H31N3O3
• Molecular Mass: 397.51054
• Monoisotopic Mass: 397.23654187
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCC(c1ccccc1)C)C(=O)NC(C)C
• Canonical SMILES: CC(c1ccccc1)CNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NC(C)C
• InChI: InChI=1S/C23H31N3O3/c1-15(2)12-26-13-19(21(27)20(14-26)23(29)25-16(3)4)22(28)24-11-17(5)18-9-7-6-8-10-18/h6-10,13-17H,11-12H2,1-5H3,(H,24,28)(H,25,29)
• InChIKey: GGXRSSWPCOSANT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0880575
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0605457
• LogD (pH = 7.4): 3.060546
• Log P: 3.060546
• Molar Refractivity: 115.2483 cm^3
• Polarizability: 44.047367 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.12
• LOG S: -6.4
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 6