3-(3,6-dimethylpyrazin-2-yl)-5-methyl-1H-indole

• ChemBase ID: 553174
• Molecular Formular: C15H15N3
• Molecular Mass: 237.2997
• Monoisotopic Mass: 237.1265975
• SMILES: c1(c2nc(cnc2C)C)c2c([nH]c1)ccc(c2)C
• Canonical SMILES: Cc1cnc(c(n1)c1c[nH]c2c1cc(C)cc2)C
• InChI: InChI=1S/C15H15N3/c1-9-4-5-14-12(6-9)13(8-17-14)15-11(3)16-7-10(2)18-15/h4-8,17H,1-3H3
• InChIKey: XKUGOCZWFGNKBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,6-dimethylpyrazin-2-yl)-5-methyl-1H-indole
• IUPAC Traditional name: 3-(3,6-dimethylpyrazin-2-yl)-5-methyl-1H-indole
• Synonyms: 3-(3,6-dimethylpyrazin-2-yl)-5-methyl-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.770543
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4458795
• LogD (pH = 7.4): 2.4459002
• Log P: 2.4459004
• Molar Refractivity: 71.8191 cm^3
• Polarizability: 30.13032 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.13
• LOG S: -3.6
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1