N-ethyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-(methylamino)pyridine-3-carboxamide

• ChemBase ID: 430008
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: n1c([nH]c2c1c(ccc2)C)CCN(C(=O)c1c(nccc1)NC)CC
• Canonical SMILES: CCN(C(=O)c1cccnc1NC)CCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C19H23N5O/c1-4-24(19(25)14-8-6-11-21-18(14)20-3)12-10-16-22-15-9-5-7-13(2)17(15)23-16/h5-9,11H,4,10,12H2,1-3H3,(H,20,21)(H,22,23)
• InChIKey: GPCGMIQQTQWDFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-(methylamino)pyridine-3-carboxamide
• IUPAC Traditional name: N-ethyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-(methylamino)pyridine-3-carboxamide
• Synonyms: N-ethyl-2-(methylamino)-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.31486
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3634675
• LogD (pH = 7.4): 2.9502792
• Log P: 2.9619412
• Molar Refractivity: 100.6195 cm^3
• Polarizability: 38.29024 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.38
• LOG S: -3.69
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6