N-[2-(azepan-1-yl)-2-phenylethyl]-2-(methylamino)pyridine-4-carboxamide

• ChemBase ID: 854951
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: C(=O)(NCC(N1CCCCCC1)c1ccccc1)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)NCC(c1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C21H28N4O/c1-22-20-15-18(11-12-23-20)21(26)24-16-19(17-9-5-4-6-10-17)25-13-7-2-3-8-14-25/h4-6,9-12,15,19H,2-3,7-8,13-14,16H2,1H3,(H,22,23)(H,24,26)
• InChIKey: PKVPCINRGUSONX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(azepan-1-yl)-2-phenylethyl]-2-(methylamino)pyridine-4-carboxamide
• IUPAC Traditional name: N-[2-(azepan-1-yl)-2-phenylethyl]-2-(methylamino)pyridine-4-carboxamide
• Synonyms: N-(2-azepan-1-yl-2-phenylethyl)-2-(methylamino)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.313182
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.1347526
• LogD (pH = 7.4): 1.6256579
• Log P: 2.9949448
• Molar Refractivity: 107.4284 cm^3
• Polarizability: 40.372543 Å^3
• Polar Surface Area: 57.26 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: 3.07
• LOG S: -4.39
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6