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

• ChemBase ID: 539285
• Molecular Formular: C10H12N2O2S
• Molecular Mass: 224.27948
• Monoisotopic Mass: 224.06194863
• SMILES: c12c(=O)n(cnc1ccs2)CCC(O)C
• Canonical SMILES: CC(CCn1cnc2c(c1=O)scc2)O
• InChI: InChI=1S/C10H12N2O2S/c1-7(13)2-4-12-6-11-8-3-5-15-9(8)10(12)14/h3,5-7,13H,2,4H2,1H3
• InChIKey: RVCYKRQIMUVQHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.621304
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.64709085
• LogD (pH = 7.4): 0.6477239
• Log P: 0.64773196
• Molar Refractivity: 60.2625 cm^3
• Polarizability: 21.71125 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.29
• LOG S: -2.4
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3