5-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 448637
• Molecular Formular: C16H23N3
• Molecular Mass: 257.37392
• Monoisotopic Mass: 257.18919775
• SMILES: [C@H]12C(=CC[C@H](C1(C)C)C2)CN1Cc2c([nH]cn2)CC1
• Canonical SMILES: CC1(C)[C@H]2CC=C([C@@H]1C2)CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C16H23N3/c1-16(2)12-4-3-11(13(16)7-12)8-19-6-5-14-15(9-19)18-10-17-14/h3,10,12-13H,4-9H2,1-2H3,(H,17,18)/t12-,13-/m0/s1
• InChIKey: LIDMHWXJGFMIKW-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 5-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 5-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.044275
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.43766546
• LogD (pH = 7.4): 1.2590631
• Log P: 1.6482999
• Molar Refractivity: 78.5665 cm^3
• Polarizability: 30.110228 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.09
• LOG S: -2.71
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 2