N-cyclopentyl-2-(methylamino)-N-(3-phenylprop-2-yn-1-yl)pyridine-3-carboxamide

• ChemBase ID: 786545
• Molecular Formular: C21H23N3O
• Molecular Mass: 333.42682
• Monoisotopic Mass: 333.18411237
• SMILES: C(=O)(c1c(nccc1)NC)N(C1CCCC1)CC#Cc1ccccc1
• Canonical SMILES: CNc1ncccc1C(=O)N(C1CCCC1)CC#Cc1ccccc1
• InChI: InChI=1S/C21H23N3O/c1-22-20-19(14-7-15-23-20)21(25)24(18-12-5-6-13-18)16-8-11-17-9-3-2-4-10-17/h2-4,7,9-10,14-15,18H,5-6,12-13,16H2,1H3,(H,22,23)
• InChIKey: GNJKWSNWYXDUAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-2-(methylamino)-N-(3-phenylprop-2-yn-1-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-cyclopentyl-2-(methylamino)-N-(3-phenylprop-2-yn-1-yl)pyridine-3-carboxamide
• Synonyms: N-cyclopentyl-2-(methylamino)-N-(3-phenylprop-2-yn-1-yl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.841646
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1091523
• LogD (pH = 7.4): 4.3202643
• Log P: 4.3238206
• Molar Refractivity: 99.9379 cm^3
• Polarizability: 37.74164 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.25
• LOG S: -4.41
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6