2-methyl-4-(5-{[2-(pyridin-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: 754885
• Molecular Formular: C21H22N4OS
• Molecular Mass: 378.49058
• Monoisotopic Mass: 378.15143234
• SMILES: n1c([nH]c2c1CN(Cc1sc(C#CC(O)(C)C)cc1)CC2)c1cnccc1
• Canonical SMILES: CC(C#Cc1ccc(s1)CN1CCc2c(C1)nc([nH]2)c1cccnc1)(O)C
• InChI: InChI=1S/C21H22N4OS/c1-21(2,26)9-7-16-5-6-17(27-16)13-25-11-8-18-19(14-25)24-20(23-18)15-4-3-10-22-12-15/h3-6,10,12,26H,8,11,13-14H2,1-2H3,(H,23,24)
• InChIKey: CWHWOOYJWKTOLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(5-{[2-(pyridin-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-{[2-(pyridin-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-[(2-pyridin-3-yl-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: 11.956975
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.356534
• LogD (pH = 7.4): 2.5085824
• Log P: 2.5893703
• Molar Refractivity: 116.0669 cm^3
• Polarizability: 41.563927 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.57
• LOG S: -3.15
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 5