2-(dimethylamino)-1-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one

• ChemBase ID: 553335
• Molecular Formular: C15H19N5O
• Molecular Mass: 285.34426
• Monoisotopic Mass: 285.15896025
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C(=O)CN(C)C)C2
• Canonical SMILES: CN(CC(=O)N1CCc2c(C1)nc([nH]2)c1cccnc1)C
• InChI: InChI=1S/C15H19N5O/c1-19(2)10-14(21)20-7-5-12-13(9-20)18-15(17-12)11-4-3-6-16-8-11/h3-4,6,8H,5,7,9-10H2,1-2H3,(H,17,18)
• InChIKey: XFLDIWLGHQLVRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-1-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one
• IUPAC Traditional name: 2-(dimethylamino)-1-[2-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethanone
• Synonyms: N,N-dimethyl-2-oxo-2-(2-pyridin-3-yl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)ethanamine

CALCULATED PROPERTIES

JChem

• Log P: -0.46567672
• Molar Refractivity: 90.9757 cm^3
• Polarizability: 31.404175 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.449951
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6245282
• LogD (pH = 7.4): -0.82146734

供应商提供(Chembridge)

• Log P: 0.24
• LOG S: -2.8
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1