[4-(thiomorpholin-4-yl)quinazolin-2-yl]methanol

• ChemBase ID: 529618
• Molecular Formular: C13H15N3OS
• Molecular Mass: 261.3427
• Monoisotopic Mass: 261.09358312
• SMILES: c1(nc(nc2c1cccc2)CO)N1CCSCC1
• Canonical SMILES: OCc1nc(N2CCSCC2)c2c(n1)cccc2
• InChI: InChI=1S/C13H15N3OS/c17-9-12-14-11-4-2-1-3-10(11)13(15-12)16-5-7-18-8-6-16/h1-4,17H,5-9H2
• InChIKey: UJBIWMIXSPNCRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(thiomorpholin-4-yl)quinazolin-2-yl]methanol
• IUPAC Traditional name: [4-(thiomorpholin-4-yl)quinazolin-2-yl]methanol
• Synonyms: (4-thiomorpholin-4-ylquinazolin-2-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.566316
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2511888
• LogD (pH = 7.4): 2.2802062
• Log P: 2.2805893
• Molar Refractivity: 75.2293 cm^3
• Polarizability: 29.344786 Å^3
• Polar Surface Area: 49.25 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: 0.25
• LOG S: -2.69
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 2