2-methyl-N-[4-(pyridin-2-yl)butyl]-3-[(pyridin-2-ylmethyl)amino]benzamide

• ChemBase ID: 826825
• Molecular Formular: C23H26N4O
• Molecular Mass: 374.47874
• Monoisotopic Mass: 374.21066147
• SMILES: c1(c(c(NCc2ncccc2)ccc1)C)C(=O)NCCCCc1ncccc1
• Canonical SMILES: O=C(c1cccc(c1C)NCc1ccccn1)NCCCCc1ccccn1
• InChI: InChI=1S/C23H26N4O/c1-18-21(12-8-13-22(18)27-17-20-11-4-6-15-25-20)23(28)26-16-7-3-10-19-9-2-5-14-24-19/h2,4-6,8-9,11-15,27H,3,7,10,16-17H2,1H3,(H,26,28)
• InChIKey: HOKMDXKJCXLASE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[4-(pyridin-2-yl)butyl]-3-[(pyridin-2-ylmethyl)amino]benzamide
• IUPAC Traditional name: 2-methyl-N-[4-(pyridin-2-yl)butyl]-3-[(pyridin-2-ylmethyl)amino]benzamide
• Synonyms: 2-methyl-N-(4-pyridin-2-ylbutyl)-3-[(pyridin-2-ylmethyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.446561
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8321073
• LogD (pH = 7.4): 3.1738293
• Log P: 3.1805494
• Molar Refractivity: 113.1905 cm^3
• Polarizability: 42.59352 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.32
• LOG S: -2.62
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 9