N,2-dimethyl-4-phenyl-N-(thiophen-3-ylmethyl)pyridine-3-carboxamide

• ChemBase ID: 761512
• Molecular Formular: C19H18N2OS
• Molecular Mass: 322.42402
• Monoisotopic Mass: 322.11398421
• SMILES: c1(C(=O)N(Cc2cscc2)C)c(c2ccccc2)ccnc1C
• Canonical SMILES: CN(C(=O)c1c(C)nccc1c1ccccc1)Cc1cscc1
• InChI: InChI=1S/C19H18N2OS/c1-14-18(19(22)21(2)12-15-9-11-23-13-15)17(8-10-20-14)16-6-4-3-5-7-16/h3-11,13H,12H2,1-2H3
• InChIKey: RIGIVDIURWZYTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2-dimethyl-4-phenyl-N-(thiophen-3-ylmethyl)pyridine-3-carboxamide
• IUPAC Traditional name: N,2-dimethyl-4-phenyl-N-(thiophen-3-ylmethyl)pyridine-3-carboxamide
• Synonyms: N,2-dimethyl-4-phenyl-N-(3-thienylmethyl)nicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2313275
• LogD (pH = 7.4): 3.3355565
• Log P: 3.3370764
• Molar Refractivity: 94.219 cm^3
• Polarizability: 36.91941 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.75
• LOG S: -3.9
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4