[2-(isoquinolin-5-yl)-1,3-thiazol-4-yl]methanol

• ChemBase ID: 816912
• Molecular Formular: C13H10N2OS
• Molecular Mass: 242.2963
• Monoisotopic Mass: 242.05138395
• SMILES: c1(nc(cs1)CO)c1c2c(cncc2)ccc1
• Canonical SMILES: OCc1csc(n1)c1cccc2c1ccnc2
• InChI: InChI=1S/C13H10N2OS/c16-7-10-8-17-13(15-10)12-3-1-2-9-6-14-5-4-11(9)12/h1-6,8,16H,7H2
• InChIKey: FPSIOCIGFRBPQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(isoquinolin-5-yl)-1,3-thiazol-4-yl]methanol
• IUPAC Traditional name: [2-(isoquinolin-5-yl)-1,3-thiazol-4-yl]methanol
• Synonyms: (2-isoquinolin-5-yl-1,3-thiazol-4-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.907814
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.684302
• LogD (pH = 7.4): 1.7419354
• Log P: 1.7427353
• Molar Refractivity: 76.955 cm^3
• Polarizability: 27.463804 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.22
• LOG S: -2.01
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 2