14-{2-[2-(dimethylamino)ethoxy]phenyl}-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase ID: 781817
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: n12c3c(nc1ccc(c2)C)CNC(=O)CC3c1c(OCCN(C)C)cccc1
• Canonical SMILES: CN(CCOc1ccccc1C1CC(=O)NCc2c1n1cc(C)ccc1n2)C
• InChI: InChI=1S/C22H26N4O2/c1-15-8-9-20-24-18-13-23-21(27)12-17(22(18)26(20)14-15)16-6-4-5-7-19(16)28-11-10-25(2)3/h4-9,14,17H,10-13H2,1-3H3,(H,23,27)
• InChIKey: VLDPRQLIUUOOSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-{2-[2-(dimethylamino)ethoxy]phenyl}-4-methyl-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC Traditional name: 14-{2-[2-(dimethylamino)ethoxy]phenyl}-4-methyl-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• Synonyms: 5-{2-[2-(dimethylamino)ethoxy]phenyl}-8-methyl-1,2,4,5-tetrahydro-3H-pyrido[1',2':1,2]imidazo[4,5-c]azepin-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.923324
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.864065
• LogD (pH = 7.4): 0.34269756
• Log P: 1.7285641
• Molar Refractivity: 110.7179 cm^3
• Polarizability: 42.04896 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.54
• LOG S: -3.28
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5