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

• ChemBase ID: 672969
• Molecular Formular: C19H18N6S
• Molecular Mass: 362.45142
• Monoisotopic Mass: 362.13136561
• SMILES: c1(C2c3c([nH]cn3)CCN2Cc2cnccc2)n(c2nccs2)ccc1
• Canonical SMILES: c1ccc(cn1)CN1CCc2c(C1c1cccn1c1nccs1)nc[nH]2
• InChI: InChI=1S/C19H18N6S/c1-3-14(11-20-6-1)12-24-9-5-15-17(23-13-22-15)18(24)16-4-2-8-25(16)19-21-7-10-26-19/h1-4,6-8,10-11,13,18H,5,9,12H2,(H,22,23)
• InChIKey: CVKBMIXMQVLIBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.92278
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4336667
• LogD (pH = 7.4): 2.2284985
• Log P: 2.2766252
• Molar Refractivity: 111.456 cm^3
• Polarizability: 38.595398 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.19
• LOG S: -0.54
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 4