14-(4-methyl-1H-imidazol-5-yl)-2,17-diazatetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),3,5,7,11,13(18)-hexaen-16-one

• ChemBase ID: 549345
• Molecular Formular: C21H20N4O
• Molecular Mass: 344.4097
• Monoisotopic Mass: 344.16371128
• SMILES: C1(c2c(nc[nH]2)C)c2c(NC(=O)C1)cc1Nc3c(CCc1c2)cccc3
• Canonical SMILES: O=C1Nc2cc3Nc4ccccc4CCc3cc2C(C1)c1[nH]cnc1C
• InChI: InChI=1S/C21H20N4O/c1-12-21(23-11-22-12)16-9-20(26)25-19-10-18-14(8-15(16)19)7-6-13-4-2-3-5-17(13)24-18/h2-5,8,10-11,16,24H,6-7,9H2,1H3,(H,22,23)(H,25,26)
• InChIKey: ANKPBXQZVUOSJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-(4-methyl-1H-imidazol-5-yl)-2,17-diazatetracyclo[9.8.0.0^3,^8.0^1^3,^1^8]nonadeca-1(19),3,5,7,11,13(18)-hexaen-16-one
• IUPAC Traditional name: 14-(5-methyl-3H-imidazol-4-yl)-2,17-diazatetracyclo[9.8.0.0^3,^8.0^1^3,^1^8]nonadeca-1(19),3,5,7,11,13(18)-hexaen-16-one
• Synonyms: 4-(4-methyl-1H-imidazol-5-yl)-1,3,4,6,7,12-hexahydro-2H-quino[7,6-b][1]benzazepin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.739362
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.0080743
• LogD (pH = 7.4): 2.743864
• Log P: 2.795432
• Molar Refractivity: 103.0967 cm^3
• Polarizability: 38.01854 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.72
• LOG S: -5.16
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 1