8-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2,6-dimethyloctan-2-ol

• ChemBase ID: 742549
• Molecular Formular: C16H29N3O
• Molecular Mass: 279.42096
• Monoisotopic Mass: 279.23106256
• SMILES: c12c([nH]cn1)CCN(C2)CCC(CCCC(O)(C)C)C
• Canonical SMILES: CC(CCN1CCc2c(C1)nc[nH]2)CCCC(O)(C)C
• InChI: InChI=1S/C16H29N3O/c1-13(5-4-8-16(2,3)20)6-9-19-10-7-14-15(11-19)18-12-17-14/h12-13,20H,4-11H2,1-3H3,(H,17,18)
• InChIKey: CWTCDHPXXZBULR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2,6-dimethyloctan-2-ol
• IUPAC Traditional name: 8-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2,6-dimethyloctan-2-ol
• Synonyms: 2,6-dimethyl-8-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)octan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.044527
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.95289737
• LogD (pH = 7.4): 0.8894513
• Log P: 1.8139298
• Molar Refractivity: 83.5417 cm^3
• Polarizability: 32.419506 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.92
• LOG S: -1.87
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 7