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

• ChemBase ID: 865992
• Molecular Formular: C19H20N4OS
• Molecular Mass: 352.4533
• Monoisotopic Mass: 352.13578228
• SMILES: c1(C(=O)NCc2ncc(nc2)C)c(NCc2c(ccs2)C)cccc1
• Canonical SMILES: Cc1ncc(nc1)CNC(=O)c1ccccc1NCc1sccc1C
• InChI: InChI=1S/C19H20N4OS/c1-13-7-8-25-18(13)12-22-17-6-4-3-5-16(17)19(24)23-11-15-10-20-14(2)9-21-15/h3-10,22H,11-12H2,1-2H3,(H,23,24)
• InChIKey: YVWFUFVVWBDTNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.144345
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8230102
• LogD (pH = 7.4): 2.8230855
• Log P: 2.8230865
• Molar Refractivity: 101.1387 cm^3
• Polarizability: 37.552097 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.66
• LOG S: -4.04
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 6