3-(2-hydroxybutyl)-6-phenyl-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase ID: 703705
• Molecular Formular: C16H16N2O2S
• Molecular Mass: 300.37544
• Monoisotopic Mass: 300.09324876
• SMILES: c12c(=O)n(cnc2cc(s1)c1ccccc1)CC(O)CC
• Canonical SMILES: CCC(Cn1cnc2c(c1=O)sc(c2)c1ccccc1)O
• InChI: InChI=1S/C16H16N2O2S/c1-2-12(19)9-18-10-17-13-8-14(21-15(13)16(18)20)11-6-4-3-5-7-11/h3-8,10,12,19H,2,9H2,1H3
• InChIKey: HDVRHCFDUSSSLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxybutyl)-6-phenyl-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC Traditional name: 3-(2-hydroxybutyl)-6-phenylthieno[3,2-d]pyrimidin-4-one
• Synonyms: 3-(2-hydroxybutyl)-6-phenylthieno[3,2-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.72
• LOG S: -3.71
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1

JChem

• Molar Refractivity: 84.8414 cm^3
• Polarizability: 32.587914 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.862074
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7541668
• LogD (pH = 7.4): 2.7542253
• Log P: 2.754226