3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)benzamide

• ChemBase ID: 392538
• Molecular Formular: C22H21N5O2
• Molecular Mass: 387.43444
• Monoisotopic Mass: 387.16952494
• SMILES: N1C(=O)Cc2c1ccc(NC(=O)c1cc(CN(Cc3nccnc3)C)ccc1)c2
• Canonical SMILES: CN(Cc1cnccn1)Cc1cccc(c1)C(=O)Nc1ccc2c(c1)CC(=O)N2
• InChI: InChI=1S/C22H21N5O2/c1-27(14-19-12-23-7-8-24-19)13-15-3-2-4-16(9-15)22(29)25-18-5-6-20-17(10-18)11-21(28)26-20/h2-10,12H,11,13-14H2,1H3,(H,25,29)(H,26,28)
• InChIKey: VEFYAOAOTQKJFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)benzamide
• IUPAC Traditional name: 3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}-N-(2-oxo-1,3-dihydroindol-5-yl)benzamide
• Synonyms: 3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.064525
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7838918
• LogD (pH = 7.4): 1.4549813
• Log P: 1.4759319
• Molar Refractivity: 113.4377 cm^3
• Polarizability: 41.92685 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.36
• LOG S: -2.33
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 6