N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

• ChemBase ID: 611080
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: C1(=O)NC(c2c1cccc2)CC(=O)NCc1c(nccc1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)CC1NC(=O)c2c1cccc2)CC
• InChI: InChI=1S/C20H24N4O2/c1-3-24(4-2)19-14(8-7-11-21-19)13-22-18(25)12-17-15-9-5-6-10-16(15)20(26)23-17/h5-11,17H,3-4,12-13H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: UKLAZSLBSQUEEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide
• IUPAC Traditional name: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
• Synonyms: N-{[2-(diethylamino)-3-pyridinyl]methyl}-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.212422
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2113465
• LogD (pH = 7.4): 1.888485
• Log P: 1.9132041
• Molar Refractivity: 102.4558 cm^3
• Polarizability: 38.20032 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.2
• LOG S: -4.26
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 4