6-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-oxo-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 695761
• Molecular Formular: C25H25N5O3
• Molecular Mass: 443.4977
• Monoisotopic Mass: 443.19573969
• SMILES: c1(c(c(=O)cc(n1Cc1ncccc1)C)C(=O)NCc1nonc1C)CCc1ccccc1
• Canonical SMILES: Cc1nonc1CNC(=O)c1c(=O)cc(n(c1CCc1ccccc1)Cc1ccccn1)C
• InChI: InChI=1S/C25H25N5O3/c1-17-14-23(31)24(25(32)27-15-21-18(2)28-33-29-21)22(12-11-19-8-4-3-5-9-19)30(17)16-20-10-6-7-13-26-20/h3-10,13-14H,11-12,15-16H2,1-2H3,(H,27,32)
• InChIKey: UYIPEIGSPOPKSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-oxo-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 6-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-oxo-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• Synonyms: 6-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-oxo-2-(2-phenylethyl)-1-(2-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.9856615
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2628806
• LogD (pH = 7.4): 2.2800252
• Log P: 2.2802496
• Molar Refractivity: 127.5485 cm^3
• Polarizability: 46.885975 Å^3
• Polar Surface Area: 101.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.26
• LOG S: -5.45
• Polar Surface Area: 102.91 Å^2
• Rotatable Bonds: 8