2,2-dimethyl-N-(3-{[(3-phenylprop-2-yn-1-yl)(propyl)amino]methyl}pyridin-2-yl)propanamide

• ChemBase ID: 643082
• Molecular Formular: C23H29N3O
• Molecular Mass: 363.49586
• Monoisotopic Mass: 363.23106256
• SMILES: N(c1c(CN(CC#Cc2ccccc2)CCC)cccn1)C(=O)C(C)(C)C
• Canonical SMILES: CCCN(Cc1cccnc1NC(=O)C(C)(C)C)CC#Cc1ccccc1
• InChI: InChI=1S/C23H29N3O/c1-5-16-26(17-10-13-19-11-7-6-8-12-19)18-20-14-9-15-24-21(20)25-22(27)23(2,3)4/h6-9,11-12,14-15H,5,16-18H2,1-4H3,(H,24,25,27)
• InChIKey: JSHNXGLCWHYNPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-N-(3-{[(3-phenylprop-2-yn-1-yl)(propyl)amino]methyl}pyridin-2-yl)propanamide
• IUPAC Traditional name: 2,2-dimethyl-N-(3-{[(3-phenylprop-2-yn-1-yl)(propyl)amino]methyl}pyridin-2-yl)propanamide
• Synonyms: 2,2-dimethyl-N-(3-{[(3-phenylprop-2-yn-1-yl)(propyl)amino]methyl}pyridin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.850741
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7797332
• LogD (pH = 7.4): 5.22249
• Log P: 5.406322
• Molar Refractivity: 110.8398 cm^3
• Polarizability: 42.76817 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.69
• LOG S: -5.0
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 9