3-({methyl[1-(pyridin-3-yl)ethyl]amino}methyl)-N-(4-methylpyridin-3-yl)benzamide

• ChemBase ID: 674946
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: C(=O)(Nc1c(ccnc1)C)c1cc(CN(C(c2cnccc2)C)C)ccc1
• Canonical SMILES: CN(C(c1cccnc1)C)Cc1cccc(c1)C(=O)Nc1cnccc1C
• InChI: InChI=1S/C22H24N4O/c1-16-9-11-24-14-21(16)25-22(27)19-7-4-6-18(12-19)15-26(3)17(2)20-8-5-10-23-13-20/h4-14,17H,15H2,1-3H3,(H,25,27)
• InChIKey: WFBWUNPSSRKSHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({methyl[1-(pyridin-3-yl)ethyl]amino}methyl)-N-(4-methylpyridin-3-yl)benzamide
• IUPAC Traditional name: 3-({methyl[1-(pyridin-3-yl)ethyl]amino}methyl)-N-(4-methylpyridin-3-yl)benzamide
• Synonyms: N-(4-methylpyridin-3-yl)-3-{[methyl(1-pyridin-3-ylethyl)amino]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.72306
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8509123
• LogD (pH = 7.4): 2.7301013
• Log P: 3.225652
• Molar Refractivity: 109.893 cm^3
• Polarizability: 41.399223 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.6
• LOG S: -2.75
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6