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

• ChemBase ID: 541844
• Molecular Formular: C20H21N3OS
• Molecular Mass: 351.46524
• Monoisotopic Mass: 351.14053331
• SMILES: c1(C(=O)NCCc2ncccc2)c(NCc2c(ccs2)C)cccc1
• Canonical SMILES: O=C(c1ccccc1NCc1sccc1C)NCCc1ccccn1
• InChI: InChI=1S/C20H21N3OS/c1-15-10-13-25-19(15)14-23-18-8-3-2-7-17(18)20(24)22-12-9-16-6-4-5-11-21-16/h2-8,10-11,13,23H,9,12,14H2,1H3,(H,22,24)
• InChIKey: WCVXKXQKXIDIHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.34835
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.1023426
• LogD (pH = 7.4): 4.145816
• Log P: 4.1464014
• Molar Refractivity: 103.4035 cm^3
• Polarizability: 38.51907 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: 3.25
• LOG S: -3.24
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 7