N-[(5-methylpyrazin-2-yl)methyl]-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide

• ChemBase ID: 446719
• Molecular Formular: C23H32N4O2
• Molecular Mass: 396.52578
• Monoisotopic Mass: 396.25252628
• SMILES: n1(c2c(c(c1C)CC(=O)NCc1ncc(nc1)C)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCc1cnc(cn1)C)C
• InChI: InChI=1S/C23H32N4O2/c1-14(2)13-27-16(4)18(22-19(27)8-23(5,6)9-20(22)28)7-21(29)26-12-17-11-24-15(3)10-25-17/h10-11,14H,7-9,12-13H2,1-6H3,(H,26,29)
• InChIKey: JXPPXISVQLOKFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methylpyrazin-2-yl)methyl]-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide
• IUPAC Traditional name: N-[(5-methylpyrazin-2-yl)methyl]-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-5,7-dihydroindol-3-yl]acetamide
• Synonyms: 2-(1-isobutyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-[(5-methyl-2-pyrazinyl)methyl]acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -5.46
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 2.94

JChem

• Molar Refractivity: 114.3259 cm^3
• Polarizability: 43.754425 Å^3
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.049202
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9361461
• LogD (pH = 7.4): 1.936161
• Log P: 1.9361613