4-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}thiomorpholine

• ChemBase ID: 547899
• Molecular Formular: C14H16N4S
• Molecular Mass: 272.36864
• Monoisotopic Mass: 272.10956753
• SMILES: c1(ncc(CN2CCSCC2)cn1)c1ncccc1
• Canonical SMILES: S1CCN(CC1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C14H16N4S/c1-2-4-15-13(3-1)14-16-9-12(10-17-14)11-18-5-7-19-8-6-18/h1-4,9-10H,5-8,11H2
• InChIKey: FDEJYSGTISHXBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}thiomorpholine
• IUPAC Traditional name: 4-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}thiomorpholine
• Synonyms: 4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.11361285
• LogD (pH = 7.4): 1.4883643
• Log P: 1.7949425
• Molar Refractivity: 89.5073 cm^3
• Polarizability: 31.002142 Å^3
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.2
• LOG S: -1.2
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 3