3-{[(5-methylthiophen-2-yl)methyl]amino}-N-[1-(pyridin-3-yl)propan-2-yl]benzamide

• ChemBase ID: 680749
• Molecular Formular: C21H23N3OS
• Molecular Mass: 365.49182
• Monoisotopic Mass: 365.15618337
• SMILES: C(=O)(NC(Cc1cnccc1)C)c1cc(NCc2sc(cc2)C)ccc1
• Canonical SMILES: CC(NC(=O)c1cccc(c1)NCc1ccc(s1)C)Cc1cccnc1
• InChI: InChI=1S/C21H23N3OS/c1-15(11-17-5-4-10-22-13-17)24-21(25)18-6-3-7-19(12-18)23-14-20-9-8-16(2)26-20/h3-10,12-13,15,23H,11,14H2,1-2H3,(H,24,25)
• InChIKey: MQQJXXIENNPFII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(5-methylthiophen-2-yl)methyl]amino}-N-[1-(pyridin-3-yl)propan-2-yl]benzamide
• IUPAC Traditional name: 3-{[(5-methylthiophen-2-yl)methyl]amino}-N-[1-(pyridin-3-yl)propan-2-yl]benzamide
• Synonyms: N-(1-methyl-2-pyridin-3-ylethyl)-3-{[(5-methyl-2-thienyl)methyl]amino}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.209262
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9241922
• LogD (pH = 7.4): 4.0142817
• Log P: 4.0155926
• Molar Refractivity: 108.4152 cm^3
• Polarizability: 40.363007 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.21
• LOG S: -3.3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 7