4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase ID: 616377
• Molecular Formular: C16H23N5OS
• Molecular Mass: 333.45172
• Monoisotopic Mass: 333.16233138
• SMILES: n1(nccc1)CC1OCCCN(Cc2cnc(nc2)SCC)C1
• Canonical SMILES: CCSc1ncc(cn1)CN1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C16H23N5OS/c1-2-23-16-17-9-14(10-18-16)11-20-6-4-8-22-15(12-20)13-21-7-3-5-19-21/h3,5,7,9-10,15H,2,4,6,8,11-13H2,1H3
• InChIKey: KNXLSIOXVBBLEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC Traditional name: 4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• Synonyms: 4-{[2-(ethylthio)pyrimidin-5-yl]methyl}-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.15251301
• LogD (pH = 7.4): 1.530401
• Log P: 1.6819726
• Molar Refractivity: 105.3702 cm^3
• Polarizability: 36.001427 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.89
• LOG S: -2.24
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 6