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

• ChemBase ID: 556437
• Molecular Formular: C18H18N6OS
• Molecular Mass: 366.44012
• Monoisotopic Mass: 366.12628023
• SMILES: c1(C2c3c([nH]cn3)CCN2Cc2onc(c2)C)n(c2nccs2)ccc1
• Canonical SMILES: Cc1noc(c1)CN1CCc2c(C1c1cccn1c1nccs1)nc[nH]2
• InChI: InChI=1S/C18H18N6OS/c1-12-9-13(25-22-12)10-23-7-4-14-16(21-11-20-14)17(23)15-3-2-6-24(15)18-19-5-8-26-18/h2-3,5-6,8-9,11,17H,4,7,10H2,1H3,(H,20,21)
• InChIKey: PRQJSBYRCLXDSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-({4-[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-1,2-oxazole
• IUPAC Traditional name: 3-methyl-5-({4-[1-(1,3-thiazol-2-yl)pyrrol-2-yl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-1,2-oxazole
• Synonyms: 5-[(3-methylisoxazol-5-yl)methyl]-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: 12.922755
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1203431
• LogD (pH = 7.4): 1.8659708
• Log P: 1.9102144
• Molar Refractivity: 109.5239 cm^3
• Polarizability: 37.27308 Å^3
• Polar Surface Area: 75.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.01
• LOG S: -1.72
• Polar Surface Area: 75.77 Å^2
• Rotatable Bonds: 4