4-[2-(benzylsulfanyl)-4-hydroxypyrimidine-5-carbonyl]-1,4-oxazepan-6-ol

• ChemBase ID: 587583
• Molecular Formular: C17H19N3O4S
• Molecular Mass: 361.41546
• Monoisotopic Mass: 361.1096271
• SMILES: c1(C(=O)N2CC(O)COCC2)c(nc(nc1)SCc1ccccc1)O
• Canonical SMILES: OC1COCCN(C1)C(=O)c1cnc(nc1O)SCc1ccccc1
• InChI: InChI=1S/C17H19N3O4S/c21-13-9-20(6-7-24-10-13)16(23)14-8-18-17(19-15(14)22)25-11-12-4-2-1-3-5-12/h1-5,8,13,21H,6-7,9-11H2,(H,18,19,22)
• InChIKey: XHYIYWCDZABNAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(benzylsulfanyl)-4-hydroxypyrimidine-5-carbonyl]-1,4-oxazepan-6-ol
• IUPAC Traditional name: 4-[2-(benzylsulfanyl)-4-hydroxypyrimidine-5-carbonyl]-1,4-oxazepan-6-ol
• Synonyms: 4-{[2-(benzylthio)-4-hydroxypyrimidin-5-yl]carbonyl}-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.923996
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.3674777
• LogD (pH = 7.4): 2.367355
• Log P: 2.367483
• Molar Refractivity: 96.2922 cm^3
• Polarizability: 36.34254 Å^3
• Polar Surface Area: 95.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.3
• LOG S: -3.4
• Polar Surface Area: 95.78 Å^2
• Rotatable Bonds: 4