5-(azocane-1-carbonyl)-2-[(phenylsulfanyl)methyl]pyrimidin-4-ol

• ChemBase ID: 401729
• Molecular Formular: C19H23N3O2S
• Molecular Mass: 357.46982
• Monoisotopic Mass: 357.15109799
• SMILES: c1(C(=O)N2CCCCCCC2)c(nc(nc1)CSc1ccccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)CSc1ccccc1)N1CCCCCCC1
• InChI: InChI=1S/C19H23N3O2S/c23-18-16(19(24)22-11-7-2-1-3-8-12-22)13-20-17(21-18)14-25-15-9-5-4-6-10-15/h4-6,9-10,13H,1-3,7-8,11-12,14H2,(H,20,21,23)
• InChIKey: ANENQGBTTMDUGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azocane-1-carbonyl)-2-[(phenylsulfanyl)methyl]pyrimidin-4-ol
• IUPAC Traditional name: 5-(azocane-1-carbonyl)-2-[(phenylsulfanyl)methyl]pyrimidin-4-ol
• Synonyms: 5-(azocan-1-ylcarbonyl)-2-[(phenylthio)methyl]pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.618229
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4339023
• LogD (pH = 7.4): 4.4336505
• Log P: 4.433906
• Molar Refractivity: 102.2623 cm^3
• Polarizability: 38.626083 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.98
• LOG S: -4.35
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4