4-{thieno[3,2-d]pyrimidin-4-yl}-1,4-oxazepan-6-ol

• ChemBase ID: 405971
• Molecular Formular: C11H13N3O2S
• Molecular Mass: 251.30482
• Monoisotopic Mass: 251.07284767
• SMILES: c1(c2sccc2ncn1)N1CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)c1ncnc2c1scc2
• InChI: InChI=1S/C11H13N3O2S/c15-8-5-14(2-3-16-6-8)11-10-9(1-4-17-10)12-7-13-11/h1,4,7-8,15H,2-3,5-6H2
• InChIKey: JJKXOPFEGRIKJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{thieno[3,2-d]pyrimidin-4-yl}-1,4-oxazepan-6-ol
• IUPAC Traditional name: 4-{thieno[3,2-d]pyrimidin-4-yl}-1,4-oxazepan-6-ol
• Synonyms: 4-thieno[3,2-d]pyrimidin-4-yl-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.081259
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1585176
• LogD (pH = 7.4): 1.1651907
• Log P: 1.1652765
• Molar Refractivity: 65.4695 cm^3
• Polarizability: 25.663633 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.87
• LOG S: -1.78
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 1