3-{[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyridine

• ChemBase ID: 396175
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: c12C(N(Cc3cnccc3)CCc1[nH]cn2)c1cc2c(OCCO2)cc1
• Canonical SMILES: c1ccc(cn1)CN1CCc2c(C1c1ccc3c(c1)OCCO3)nc[nH]2
• InChI: InChI=1S/C20H20N4O2/c1-2-14(11-21-6-1)12-24-7-5-16-19(23-13-22-16)20(24)15-3-4-17-18(10-15)26-9-8-25-17/h1-4,6,10-11,13,20H,5,7-9,12H2,(H,22,23)
• InChIKey: GKWICQYYNGSJRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.938936
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.62139076
• LogD (pH = 7.4): 1.5057244
• Log P: 1.5651952
• Molar Refractivity: 98.1018 cm^3
• Polarizability: 37.81278 Å^3
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.61
• LOG S: -0.96
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 3