N-[2-(dimethylamino)ethyl]-2-(methylamino)-N-[(2-methylphenyl)methyl]pyridine-3-carboxamide

• ChemBase ID: 506961
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: C(=O)(c1c(nccc1)NC)N(Cc1c(C)cccc1)CCN(C)C
• Canonical SMILES: CNc1ncccc1C(=O)N(Cc1ccccc1C)CCN(C)C
• InChI: InChI=1S/C19H26N4O/c1-15-8-5-6-9-16(15)14-23(13-12-22(3)4)19(24)17-10-7-11-21-18(17)20-2/h5-11H,12-14H2,1-4H3,(H,20,21)
• InChIKey: IITXRSLFWDBJFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-2-(methylamino)-N-[(2-methylphenyl)methyl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-2-(methylamino)-N-[(2-methylphenyl)methyl]pyridine-3-carboxamide
• Synonyms: N-[2-(dimethylamino)ethyl]-2-(methylamino)-N-(2-methylbenzyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.855732
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.0428124
• LogD (pH = 7.4): 1.9253352
• Log P: 3.0273404
• Molar Refractivity: 100.9531 cm^3
• Polarizability: 37.341118 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.21
• LOG S: -4.32
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7