11-[1-(azepan-1-yl)-2-methylpropan-2-yl]-4,6,10,12-tetraazatricyclo[7.3.0.03,7]dodeca-1,3(7),8,10-tetraen-5-one

• ChemBase ID: 679086
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: c1(nc2c([nH]1)cc1[nH]c(=O)[nH]c1c2)C(CN1CCCCCC1)(C)C
• Canonical SMILES: O=c1[nH]c2c([nH]1)cc1c(c2)[nH]c(n1)C(CN1CCCCCC1)(C)C
• InChI: InChI=1S/C18H25N5O/c1-18(2,11-23-7-5-3-4-6-8-23)16-19-12-9-14-15(10-13(12)20-16)22-17(24)21-14/h9-10H,3-8,11H2,1-2H3,(H,19,20)(H2,21,22,24)
• InChIKey: WWCNWKNCHGUNDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-[1-(azepan-1-yl)-2-methylpropan-2-yl]-4,6,10,12-tetraazatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8,10-tetraen-5-one
• IUPAC Traditional name: 11-[1-(azepan-1-yl)-2-methylpropan-2-yl]-4,6,10,12-tetraazatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8,10-tetraen-5-one
• Synonyms: 6-(2-azepan-1-yl-1,1-dimethylethyl)-3,5-dihydroimidazo[4,5-f]benzimidazol-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.8792095
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.34837356
• LogD (pH = 7.4): 0.798962
• Log P: 3.077179
• Molar Refractivity: 97.2929 cm^3
• Polarizability: 37.210808 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.47
• LOG S: -4.56
• Polar Surface Area: 80.57 Å^2
• Rotatable Bonds: 3