3-(dimethoxy-1,3,5-triazin-2-yl)-5-methyl-1H-indole

• ChemBase ID: 352583
• Molecular Formular: C14H14N4O2
• Molecular Mass: 270.28656
• Monoisotopic Mass: 270.11167571
• SMILES: c1(c2nc(nc(n2)OC)OC)c2c([nH]c1)ccc(c2)C
• Canonical SMILES: COc1nc(OC)nc(n1)c1c[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C14H14N4O2/c1-8-4-5-11-9(6-8)10(7-15-11)12-16-13(19-2)18-14(17-12)20-3/h4-7,15H,1-3H3
• InChIKey: MLLPSZUZPIHIKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethoxy-1,3,5-triazin-2-yl)-5-methyl-1H-indole
• IUPAC Traditional name: 3-(dimethoxy-1,3,5-triazin-2-yl)-5-methyl-1H-indole
• Synonyms: 3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-methyl-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.543109
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6330633
• LogD (pH = 7.4): 3.6330633
• Log P: 3.6330638
• Molar Refractivity: 86.8788 cm^3
• Polarizability: 29.955355 Å^3
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.45
• LOG S: -3.26
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 3