[5-(1-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-1H-imidazol-2-yl)furan-2-yl]methanol

• ChemBase ID: 525399
• Molecular Formular: C17H15N5O2S
• Molecular Mass: 353.3983
• Monoisotopic Mass: 353.09464575
• SMILES: c1(c2oc(cc2)CO)n(ccn1)CCc1nc(sc1)c1ncccn1
• Canonical SMILES: OCc1ccc(o1)c1nccn1CCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C17H15N5O2S/c23-10-13-2-3-14(24-13)16-20-7-9-22(16)8-4-12-11-25-17(21-12)15-18-5-1-6-19-15/h1-3,5-7,9,11,23H,4,8,10H2
• InChIKey: VJTUNZOPKPTRCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(1-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-1H-imidazol-2-yl)furan-2-yl]methanol
• IUPAC Traditional name: [5-(1-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}imidazol-2-yl)furan-2-yl]methanol
• Synonyms: (5-{1-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]-1H-imidazol-2-yl}-2-furyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.705863
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6643485
• LogD (pH = 7.4): 1.752485
• Log P: 1.7537534
• Molar Refractivity: 124.1344 cm^3
• Polarizability: 35.512135 Å^3
• Polar Surface Area: 89.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.14
• LOG S: -3.21
• Polar Surface Area: 89.86 Å^2
• Rotatable Bonds: 6