N-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide

• ChemBase ID: 865923
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c1(n(cnc1)CC)CNC(=O)c1c(c(NCc2cnccc2)ccc1)C
• Canonical SMILES: CCn1cncc1CNC(=O)c1cccc(c1C)NCc1cccnc1
• InChI: InChI=1S/C20H23N5O/c1-3-25-14-22-12-17(25)13-24-20(26)18-7-4-8-19(15(18)2)23-11-16-6-5-9-21-10-16/h4-10,12,14,23H,3,11,13H2,1-2H3,(H,24,26)
• InChIKey: FAJLNCCUAZNGBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide
• IUPAC Traditional name: N-[(3-ethylimidazol-4-yl)methyl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide
• Synonyms: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.420393
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.096659
• LogD (pH = 7.4): 1.6132032
• Log P: 1.6470506
• Molar Refractivity: 104.814 cm^3
• Polarizability: 38.446907 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.16
• LOG S: -1.44
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 7