1,4,6-trimethyl-2-oxo-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 703915
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: Cc1cc(C)n(c(=O)c1C(=O)N(Cc1ccccn1)CC1CCCO1)C
• InChI: InChI=1S/C20H25N3O3/c1-14-11-15(2)22(3)19(24)18(14)20(25)23(13-17-8-6-10-26-17)12-16-7-4-5-9-21-16/h4-5,7,9,11,17H,6,8,10,12-13H2,1-3H3
• InChIKey: YLMYNNLJBPHKPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4,6-trimethyl-2-oxo-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 1,4,6-trimethyl-2-oxo-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• Synonyms: 1,4,6-trimethyl-2-oxo-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.90281355
• LogD (pH = 7.4): 0.9202588
• Log P: 0.92048615
• Molar Refractivity: 100.9212 cm^3
• Polarizability: 38.22534 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.14
• LOG S: -1.46
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 5