2-[(prop-2-en-1-yl)amino]-N-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethyl]benzamide

• ChemBase ID: 467176
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: c1(C(=O)NCC(N2CCCC2)c2cnccc2)c(NCC=C)cccc1
• Canonical SMILES: C=CCNc1ccccc1C(=O)NCC(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C21H26N4O/c1-2-11-23-19-10-4-3-9-18(19)21(26)24-16-20(25-13-5-6-14-25)17-8-7-12-22-15-17/h2-4,7-10,12,15,20,23H,1,5-6,11,13-14,16H2,(H,24,26)
• InChIKey: UNSRVFAYUKCTGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(prop-2-en-1-yl)amino]-N-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethyl]benzamide
• IUPAC Traditional name: 2-(prop-2-en-1-ylamino)-N-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethyl]benzamide
• Synonyms: 2-(allylamino)-N-(2-pyridin-3-yl-2-pyrrolidin-1-ylethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.330594
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.63458663
• LogD (pH = 7.4): 2.3611913
• Log P: 2.8925998
• Molar Refractivity: 107.0756 cm^3
• Polarizability: 40.13228 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.95
• LOG S: -2.98
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 8