2-{[1-(1H-indol-1-yl)propan-2-yl]amino}-N-(pyrazin-2-yl)acetamide

• ChemBase ID: 596551
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: n1(ccc2c1cccc2)CC(NCC(=O)Nc1nccnc1)C
• Canonical SMILES: CC(Cn1ccc2c1cccc2)NCC(=O)Nc1cnccn1
• InChI: InChI=1S/C17H19N5O/c1-13(12-22-9-6-14-4-2-3-5-15(14)22)20-11-17(23)21-16-10-18-7-8-19-16/h2-10,13,20H,11-12H2,1H3,(H,19,21,23)
• InChIKey: ADZBUEJSOQECJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(1H-indol-1-yl)propan-2-yl]amino}-N-(pyrazin-2-yl)acetamide
• IUPAC Traditional name: 2-{[1-(indol-1-yl)propan-2-yl]amino}-N-(pyrazin-2-yl)acetamide
• Synonyms: 2-{[2-(1H-indol-1-yl)-1-methylethyl]amino}-N-pyrazin-2-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.340558
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4433002
• LogD (pH = 7.4): 0.1996252
• Log P: 1.4192533
• Molar Refractivity: 89.546 cm^3
• Polarizability: 35.195545 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.21
• LOG S: -3.35
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6