14-[2-(benzylamino)pyrimidin-5-yl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase ID: 739615
• Molecular Formular: C22H20N6O
• Molecular Mass: 384.4338
• Monoisotopic Mass: 384.16985929
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1cnc(nc1)NCc1ccccc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1cnc(nc1)NCc1ccccc1)n1c(n2)cccc1
• InChI: InChI=1S/C22H20N6O/c29-20-10-17(21-18(14-23-20)27-19-8-4-5-9-28(19)21)16-12-25-22(26-13-16)24-11-15-6-2-1-3-7-15/h1-9,12-13,17H,10-11,14H2,(H,23,29)(H,24,25,26)
• InChIKey: IWRJKJXHZOYQFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.537029
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9496309
• LogD (pH = 7.4): 1.2995366
• Log P: 1.3066964
• Molar Refractivity: 112.6111 cm^3
• Polarizability: 41.50053 Å^3
• Polar Surface Area: 84.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.23
• LOG S: -3.06
• Polar Surface Area: 84.21 Å^2
• Rotatable Bonds: 4