6-(pyridin-3-yl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-one

• ChemBase ID: 408353
• Molecular Formular: C15H16N4O
• Molecular Mass: 268.31374
• Monoisotopic Mass: 268.13241115
• SMILES: c12c(nc3n1CCCC3)C(CC(=O)N2)c1cnccc1
• Canonical SMILES: O=C1CC(c2cccnc2)c2c(N1)n1CCCCc1n2
• InChI: InChI=1S/C15H16N4O/c20-13-8-11(10-4-3-6-16-9-10)14-15(18-13)19-7-2-1-5-12(19)17-14/h3-4,6,9,11H,1-2,5,7-8H2,(H,18,20)
• InChIKey: DVSJIGWHZXTWHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(pyridin-3-yl)-1,3,8-triazatricyclo[7.4.0.0^2,^7]trideca-2(7),8-dien-4-one
• IUPAC Traditional name: 6-(pyridin-3-yl)-1,3,8-triazatricyclo[7.4.0.0^2,^7]trideca-2(7),8-dien-4-one
• Synonyms: 4-pyridin-3-yl-3,4,6,7,8,9-hexahydropyrido[3',2':4,5]imidazo[1,2-a]pyridin-2(1H)-one (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.515329
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.32421604
• LogD (pH = 7.4): 0.827834
• Log P: 0.83878607
• Molar Refractivity: 75.3165 cm^3
• Polarizability: 28.314146 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.42
• LOG S: -0.22
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 1