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

• ChemBase ID: 449996
• Molecular Formular: C19H23N3O
• Molecular Mass: 309.40542
• Monoisotopic Mass: 309.18411237
• SMILES: c12c(nc3n1CCCC3)C(CC(=O)N2)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C1CC(c2ccc(cc2)C(C)C)c2c(N1)n1CCCCc1n2
• InChI: InChI=1S/C19H23N3O/c1-12(2)13-6-8-14(9-7-13)15-11-17(23)21-19-18(15)20-16-5-3-4-10-22(16)19/h6-9,12,15H,3-5,10-11H2,1-2H3,(H,21,23)
• InChIKey: REVYUJSKCIPCTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(propan-2-yl)phenyl]-1,3,8-triazatricyclo[7.4.0.0^2,^7]trideca-2(7),8-dien-4-one
• IUPAC Traditional name: 6-(4-isopropylphenyl)-1,3,8-triazatricyclo[7.4.0.0^2,^7]trideca-2(7),8-dien-4-one
• Synonyms: 4-(4-isopropylphenyl)-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: 13.515812
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8651748
• LogD (pH = 7.4): 3.2916107
• Log P: 3.3014677
• Molar Refractivity: 91.6642 cm^3
• Polarizability: 34.651226 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.25
• LOG S: -4.23
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 2