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

• ChemBase ID: 504058
• Molecular Formular: C13H16N4
• Molecular Mass: 228.29294
• Monoisotopic Mass: 228.13749653
• SMILES: c12C(NCCc2[nH]cn1)(Cc1cnccc1)C
• Canonical SMILES: CC1(NCCc2c1nc[nH]2)Cc1cccnc1
• InChI: InChI=1S/C13H16N4/c1-13(7-10-3-2-5-14-8-10)12-11(4-6-17-13)15-9-16-12/h2-3,5,8-9,17H,4,6-7H2,1H3,(H,15,16)
• InChIKey: ORXFLTUIEKSQOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.960683
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7495441
• LogD (pH = 7.4): -0.18741341
• Log P: 0.6659688
• Molar Refractivity: 66.7054 cm^3
• Polarizability: 25.683725 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.15
• LOG S: 0.64
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 2