(3-{thieno[2,3-d]pyrimidin-4-yl}phenyl)methanol

• ChemBase ID: 703825
• Molecular Formular: C13H10N2OS
• Molecular Mass: 242.2963
• Monoisotopic Mass: 242.05138395
• SMILES: c12c(c3cc(CO)ccc3)ncnc1scc2
• Canonical SMILES: OCc1cccc(c1)c1ncnc2c1ccs2
• InChI: InChI=1S/C13H10N2OS/c16-7-9-2-1-3-10(6-9)12-11-4-5-17-13(11)15-8-14-12/h1-6,8,16H,7H2
• InChIKey: ZMJMTMGOSFABRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{thieno[2,3-d]pyrimidin-4-yl}phenyl)methanol
• IUPAC Traditional name: (3-{thieno[2,3-d]pyrimidin-4-yl}phenyl)methanol
• Synonyms: (3-thieno[2,3-d]pyrimidin-4-ylphenyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.898086
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.558935
• LogD (pH = 7.4): 2.558948
• Log P: 2.5589483
• Molar Refractivity: 67.5951 cm^3
• Polarizability: 27.477125 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: 1.95
• LOG S: -2.63
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 2