2-[benzyl(methyl)amino]-N-[1-(pyrazin-2-yl)propan-2-yl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase ID: 319240
• Molecular Formular: C25H28N4O
• Molecular Mass: 400.51602
• Monoisotopic Mass: 400.22631154
• SMILES: C1(C(=O)NC(Cc2nccnc2)C)(N(Cc2ccccc2)C)Cc2c(C1)cccc2
• Canonical SMILES: CC(NC(=O)C1(Cc2c(C1)cccc2)N(Cc1ccccc1)C)Cc1cnccn1
• InChI: InChI=1S/C25H28N4O/c1-19(14-23-17-26-12-13-27-23)28-24(30)25(15-21-10-6-7-11-22(21)16-25)29(2)18-20-8-4-3-5-9-20/h3-13,17,19H,14-16,18H2,1-2H3,(H,28,30)
• InChIKey: LBLNGKJPGWDPBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[benzyl(methyl)amino]-N-[1-(pyrazin-2-yl)propan-2-yl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC Traditional name: 2-[benzyl(methyl)amino]-N-[1-(pyrazin-2-yl)propan-2-yl]-1,3-dihydroindene-2-carboxamide
• Synonyms: 2-[benzyl(methyl)amino]-N-[1-methyl-2-(2-pyrazinyl)ethyl]-2-indanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.085546
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5659763
• LogD (pH = 7.4): 2.33981
• Log P: 3.1744843
• Molar Refractivity: 118.6862 cm^3
• Polarizability: 46.320427 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.86
• LOG S: -3.67
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7