N-butyl-2-[methyl(pyridin-3-ylmethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide

• ChemBase ID: 530178
• Molecular Formular: C19H27N3OS
• Molecular Mass: 345.50218
• Monoisotopic Mass: 345.1874835
• SMILES: C(=O)(N(Cc1sc(cc1)C)CCCC)CN(Cc1cnccc1)C
• Canonical SMILES: CCCCN(C(=O)CN(Cc1cccnc1)C)Cc1ccc(s1)C
• InChI: InChI=1S/C19H27N3OS/c1-4-5-11-22(14-18-9-8-16(2)24-18)19(23)15-21(3)13-17-7-6-10-20-12-17/h6-10,12H,4-5,11,13-15H2,1-3H3
• InChIKey: BTINBFVRHVDOFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-2-[methyl(pyridin-3-ylmethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• IUPAC Traditional name: N-butyl-2-[methyl(pyridin-3-ylmethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• Synonyms: N-butyl-2-[methyl(pyridin-3-ylmethyl)amino]-N-[(5-methyl-2-thienyl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1654422
• LogD (pH = 7.4): 3.33756
• Log P: 3.4224772
• Molar Refractivity: 100.5764 cm^3
• Polarizability: 38.738476 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.54
• LOG S: -3.45
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 9