4-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)thiomorpholine

• ChemBase ID: 850059
• Molecular Formular: C15H24N4S2
• Molecular Mass: 324.50786
• Monoisotopic Mass: 324.14423879
• SMILES: c1(ncc(CN2CCC(N3CCSCC3)CC2)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C15H24N4S2/c1-20-15-16-10-13(11-17-15)12-18-4-2-14(3-5-18)19-6-8-21-9-7-19/h10-11,14H,2-9,12H2,1H3
• InChIKey: CGEPQVMYRMJYDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)thiomorpholine
• IUPAC Traditional name: 4-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)thiomorpholine
• Synonyms: 4-(1-{[2-(methylthio)pyrimidin-5-yl]methyl}piperidin-4-yl)thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.9653561
• LogD (pH = 7.4): -0.13344048
• Log P: 1.6861002
• Molar Refractivity: 94.7811 cm^3
• Polarizability: 36.527626 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.48
• LOG S: -1.82
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4