2-methyl-4-(5-{[4-(thiophen-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}thiophen-2-yl)but-3-yn-2-ol

• ChemBase ID: 865894
• Molecular Formular: C20H21N3OS2
• Molecular Mass: 383.53024
• Monoisotopic Mass: 383.11260431
• SMILES: c12C(N(Cc3sc(C#CC(O)(C)C)cc3)CCc1[nH]cn2)c1cscc1
• Canonical SMILES: CC(C#Cc1ccc(s1)CN1CCc2c(C1c1cscc1)nc[nH]2)(O)C
• InChI: InChI=1S/C20H21N3OS2/c1-20(2,24)8-5-15-3-4-16(26-15)11-23-9-6-17-18(22-13-21-17)19(23)14-7-10-25-12-14/h3-4,7,10,12-13,19,24H,6,9,11H2,1-2H3,(H,21,22)
• InChIKey: ZPKUAXRXSKMUPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(5-{[4-(thiophen-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}thiophen-2-yl)but-3-yn-2-ol
• IUPAC Traditional name: 2-methyl-4-(5-{[4-(thiophen-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}thiophen-2-yl)but-3-yn-2-ol
• Synonyms: 2-methyl-4-(5-{[4-(3-thienyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]methyl}-2-thienyl)but-3-yn-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.861369
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4384856
• LogD (pH = 7.4): 3.424657
• Log P: 3.4991438
• Molar Refractivity: 104.5859 cm^3
• Polarizability: 40.443203 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.6
• LOG S: -4.22
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 5