N-(2-cyclopentylethyl)-2-(methylsulfanyl)pyridine-3-carboxamide

• ChemBase ID: 539687
• Molecular Formular: C14H20N2OS
• Molecular Mass: 264.3864
• Monoisotopic Mass: 264.12963427
• SMILES: c1(C(=O)NCCC2CCCC2)c(nccc1)SC
• Canonical SMILES: CSc1ncccc1C(=O)NCCC1CCCC1
• InChI: InChI=1S/C14H20N2OS/c1-18-14-12(7-4-9-16-14)13(17)15-10-8-11-5-2-3-6-11/h4,7,9,11H,2-3,5-6,8,10H2,1H3,(H,15,17)
• InChIKey: FPSYPJXTYGATML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-cyclopentylethyl)-2-(methylsulfanyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-(2-cyclopentylethyl)-2-(methylsulfanyl)pyridine-3-carboxamide
• Synonyms: N-(2-cyclopentylethyl)-2-(methylthio)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.440807
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0886102
• LogD (pH = 7.4): 3.08889
• Log P: 3.088894
• Molar Refractivity: 76.7706 cm^3
• Polarizability: 29.328909 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.17
• LOG S: -4.65
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 4