1-benzyl-N3-(cyclopropylmethyl)-N5-ethyl-4-oxo-N3-propyl-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 636674
• Molecular Formular: C23H29N3O3
• Molecular Mass: 395.49466
• Monoisotopic Mass: 395.2208918
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC)C(=O)N(CC1CC1)CCC
• Canonical SMILES: CCCN(C(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NCC)CC1CC1
• InChI: InChI=1S/C23H29N3O3/c1-3-12-26(14-18-10-11-18)23(29)20-16-25(13-17-8-6-5-7-9-17)15-19(21(20)27)22(28)24-4-2/h5-9,15-16,18H,3-4,10-14H2,1-2H3,(H,24,28)
• InChIKey: RQOMVTNUNGEHLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N3-(cyclopropylmethyl)-N5-ethyl-4-oxo-N3-propyl-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: 1-benzyl-N3-(cyclopropylmethyl)-N5-ethyl-4-oxo-N3-propylpyridine-3,5-dicarboxamide
• Synonyms: 1-benzyl-N-(cyclopropylmethyl)-N'-ethyl-4-oxo-N-propyl-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.453937
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.629616
• LogD (pH = 7.4): 2.6296175
• Log P: 2.6296175
• Molar Refractivity: 113.97 cm^3
• Polarizability: 43.31829 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.15
• LOG S: -4.97
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 6