3-{5-[(4-methyloxan-4-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine

• ChemBase ID: 734657
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: c12C(N(CC3(CCOCC3)C)CCc1[nH]cn2)c1cnccc1
• Canonical SMILES: CC1(CCOCC1)CN1CCc2c(C1c1cccnc1)nc[nH]2
• InChI: InChI=1S/C18H24N4O/c1-18(5-9-23-10-6-18)12-22-8-4-15-16(21-13-20-15)17(22)14-3-2-7-19-11-14/h2-3,7,11,13,17H,4-6,8-10,12H2,1H3,(H,20,21)
• InChIKey: YAXKNKFXBLCYRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(4-methyloxan-4-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine
• IUPAC Traditional name: 3-{5-[(4-methyloxan-4-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine
• Synonyms: 5-[(4-methyltetrahydro-2H-pyran-4-yl)methyl]-4-pyridin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.938511
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.57668644
• LogD (pH = 7.4): 0.81213367
• Log P: 1.1273773
• Molar Refractivity: 90.2234 cm^3
• Polarizability: 34.92718 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.51
• LOG S: -0.61
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 3