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

• ChemBase ID: 842545
• Molecular Formular: C13H16N4O
• Molecular Mass: 244.29234
• Monoisotopic Mass: 244.13241115
• SMILES: n1c([nH]c2c1cc1[nH]c(=O)[nH]c1c2)C(CCC)C
• Canonical SMILES: CCCC(c1[nH]c2c(n1)cc1c(c2)[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C13H16N4O/c1-3-4-7(2)12-14-8-5-10-11(6-9(8)15-12)17-13(18)16-10/h5-7H,3-4H2,1-2H3,(H,14,15)(H2,16,17,18)
• InChIKey: LJMZYRCLAHNZLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 2.6873918
• Molar Refractivity: 71.7494 cm^3
• Polarizability: 27.200651 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.050321
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.6679032
• LogD (pH = 7.4): 2.6871316

供应商提供(Chembridge)

• Log P: 3.26
• LOG S: -3.78
• Polar Surface Area: 77.33 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 3