2-oxo-N-{2-[(pyridin-3-yl)amino]ethyl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetamide

• ChemBase ID: 432706
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: N1(C(=O)C(=O)NCCNc2cnccc2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(C(=O)N1CCc2c(C1)cccc2)NCCNc1cccnc1
• InChI: InChI=1S/C18H20N4O2/c23-17(21-10-9-20-16-6-3-8-19-12-16)18(24)22-11-7-14-4-1-2-5-15(14)13-22/h1-6,8,12,20H,7,9-11,13H2,(H,21,23)
• InChIKey: BKFUEBXPVAKTAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-N-{2-[(pyridin-3-yl)amino]ethyl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetamide
• IUPAC Traditional name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-[2-(pyridin-3-ylamino)ethyl]acetamide
• Synonyms: 2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-oxo-N-[2-(pyridin-3-ylamino)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.794866
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3381246
• LogD (pH = 7.4): 0.6091966
• Log P: 0.6145796
• Molar Refractivity: 92.8212 cm^3
• Polarizability: 34.741695 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.26
• LOG S: -2.65
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 5