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

• ChemBase ID: 431946
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: n1c([nH]c2c1cc1[nH]c(=O)[nH]c1c2)CC(CCCC(O)(C)C)C
• Canonical SMILES: CC(Cc1[nH]c2c(n1)cc1c(c2)[nH]c(=O)[nH]1)CCCC(O)(C)C
• InChI: InChI=1S/C17H24N4O2/c1-10(5-4-6-17(2,3)23)7-15-18-11-8-13-14(9-12(11)19-15)21-16(22)20-13/h8-10,23H,4-7H2,1-3H3,(H,18,19)(H2,20,21,22)
• InChIKey: VIEZJPUIYSOMJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.110462
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 2.5567589
• LogD (pH = 7.4): 2.5807123
• Log P: 2.581035
• Molar Refractivity: 91.9112 cm^3
• Polarizability: 35.186256 Å^3
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 3.04
• LOG S: -4.11
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 6