4-amino-N-butyl-N-[(2-methylphenyl)methyl]pyridine-2-carboxamide

• ChemBase ID: 566303
• Molecular Formular: C18H23N3O
• Molecular Mass: 297.39472
• Monoisotopic Mass: 297.18411237
• SMILES: C(=O)(c1cc(N)ccn1)N(Cc1c(C)cccc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1nccc(c1)N)Cc1ccccc1C
• InChI: InChI=1S/C18H23N3O/c1-3-4-11-21(13-15-8-6-5-7-14(15)2)18(22)17-12-16(19)9-10-20-17/h5-10,12H,3-4,11,13H2,1-2H3,(H2,19,20)
• InChIKey: WTETYVSMHVTFNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-butyl-N-[(2-methylphenyl)methyl]pyridine-2-carboxamide
• IUPAC Traditional name: 4-amino-N-butyl-N-[(2-methylphenyl)methyl]pyridine-2-carboxamide
• Synonyms: 4-amino-N-butyl-N-(2-methylbenzyl)pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0804307
• LogD (pH = 7.4): 3.170987
• Log P: 3.1722836
• Molar Refractivity: 90.6287 cm^3
• Polarizability: 33.97256 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.47
• LOG S: -4.34
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 6