2,6-dimethyl-N-(2-methylpropyl)-N-(pyridin-4-ylmethyl)pyridine-4-carboxamide

• ChemBase ID: 495142
• Molecular Formular: C18H23N3O
• Molecular Mass: 297.39472
• Monoisotopic Mass: 297.18411237
• SMILES: C(=O)(N(Cc1ccncc1)CC(C)C)c1cc(nc(c1)C)C
• Canonical SMILES: CC(CN(C(=O)c1cc(C)nc(c1)C)Cc1ccncc1)C
• InChI: InChI=1S/C18H23N3O/c1-13(2)11-21(12-16-5-7-19-8-6-16)18(22)17-9-14(3)20-15(4)10-17/h5-10,13H,11-12H2,1-4H3
• InChIKey: CFOBCOBFKRPGHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-N-(2-methylpropyl)-N-(pyridin-4-ylmethyl)pyridine-4-carboxamide
• IUPAC Traditional name: 2,6-dimethyl-N-(2-methylpropyl)-N-(pyridin-4-ylmethyl)pyridine-4-carboxamide
• Synonyms: N-isobutyl-2,6-dimethyl-N-(pyridin-4-ylmethyl)isonicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.886092
• LogD (pH = 7.4): 2.0648077
• Log P: 2.06741
• Molar Refractivity: 88.1558 cm^3
• Polarizability: 33.693512 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.79
• LOG S: -1.6
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 5