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

• ChemBase ID: 354190
• Molecular Formular: C19H20N4
• Molecular Mass: 304.3889
• Monoisotopic Mass: 304.16879666
• SMILES: c12C(N(Cc3ncccc3)CCc1[nH]cn2)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)CC1N(CCc2c1nc[nH]2)Cc1ccccn1
• InChI: InChI=1S/C19H20N4/c1-2-6-15(7-3-1)12-18-19-17(21-14-22-19)9-11-23(18)13-16-8-4-5-10-20-16/h1-8,10,14,18H,9,11-13H2,(H,21,22)
• InChIKey: ROBUMRVUUXVMMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.996224
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3131741
• LogD (pH = 7.4): 2.3359792
• Log P: 2.422196
• Molar Refractivity: 91.3772 cm^3
• Polarizability: 35.29901 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.07
• LOG S: -1.89
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4