(4-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}-1,4-oxazepan-6-yl)methanol

• ChemBase ID: 681501
• Molecular Formular: C14H23N3O2S
• Molecular Mass: 297.41632
• Monoisotopic Mass: 297.15109799
• SMILES: c1(ncc(CN2CC(COCC2)CO)cn1)SCCC
• Canonical SMILES: CCCSc1ncc(cn1)CN1CCOCC(C1)CO
• InChI: InChI=1S/C14H23N3O2S/c1-2-5-20-14-15-6-12(7-16-14)8-17-3-4-19-11-13(9-17)10-18/h6-7,13,18H,2-5,8-11H2,1H3
• InChIKey: ZTMBBPZIUVDIOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}-1,4-oxazepan-6-yl)methanol
• IUPAC Traditional name: (4-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}-1,4-oxazepan-6-yl)methanol
• Synonyms: (4-{[2-(propylthio)pyrimidin-5-yl]methyl}-1,4-oxazepan-6-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.358562
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.009161186
• LogD (pH = 7.4): 1.1392425
• Log P: 1.2188711
• Molar Refractivity: 83.2159 cm^3
• Polarizability: 32.14204 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.36
• LOG S: -1.52
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 6