N-[3-(1H-imidazol-1-yl)propyl]-2-(methoxymethyl)-6-methyl-4-oxo-1-(3-phenylpropyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 695611
• Molecular Formular: C24H30N4O3
• Molecular Mass: 422.52
• Monoisotopic Mass: 422.23179084
• SMILES: c1(c(n(c(cc1=O)C)CCCc1ccccc1)COC)C(=O)NCCCn1cncc1
• Canonical SMILES: COCc1c(C(=O)NCCCn2cncc2)c(=O)cc(n1CCCc1ccccc1)C
• InChI: InChI=1S/C24H30N4O3/c1-19-16-22(29)23(24(30)26-11-7-13-27-15-12-25-18-27)21(17-31-2)28(19)14-6-10-20-8-4-3-5-9-20/h3-5,8-9,12,15-16,18H,6-7,10-11,13-14,17H2,1-2H3,(H,26,30)
• InChIKey: RVAPFYNJVANOMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-2-(methoxymethyl)-6-methyl-4-oxo-1-(3-phenylpropyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-2-(methoxymethyl)-6-methyl-4-oxo-1-(3-phenylpropyl)pyridine-3-carboxamide
• Synonyms: N-[3-(1H-imidazol-1-yl)propyl]-2-(methoxymethyl)-6-methyl-4-oxo-1-(3-phenylpropyl)-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.244274
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5528913
• LogD (pH = 7.4): 2.0170624
• Log P: 2.0857277
• Molar Refractivity: 124.4119 cm^3
• Polarizability: 46.18272 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.04
• LOG S: -5.41
• Polar Surface Area: 78.15 Å^2
• Rotatable Bonds: 10