2-(4-methoxy-2-methylphenyl)-6-(pyrrolidine-1-carbonyl)pyrazine

• ChemBase ID: 766072
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: c1(nc(c2c(cc(cc2)OC)C)cnc1)C(=O)N1CCCC1
• Canonical SMILES: COc1ccc(c(c1)C)c1cncc(n1)C(=O)N1CCCC1
• InChI: InChI=1S/C17H19N3O2/c1-12-9-13(22-2)5-6-14(12)15-10-18-11-16(19-15)17(21)20-7-3-4-8-20/h5-6,9-11H,3-4,7-8H2,1-2H3
• InChIKey: RPWUUZVDKHCPHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxy-2-methylphenyl)-6-(pyrrolidine-1-carbonyl)pyrazine
• IUPAC Traditional name: 2-(4-methoxy-2-methylphenyl)-6-(pyrrolidine-1-carbonyl)pyrazine
• Synonyms: 2-(4-methoxy-2-methylphenyl)-6-(pyrrolidin-1-ylcarbonyl)pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0163667
• LogD (pH = 7.4): 2.016367
• Log P: 2.016367
• Molar Refractivity: 84.0536 cm^3
• Polarizability: 33.24567 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.69
• LOG S: -2.81
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 3