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

• ChemBase ID: 747131
• Molecular Formular: C17H28N4S
• Molecular Mass: 320.49602
• Monoisotopic Mass: 320.20346792
• SMILES: n1c(nccc1CN1CCC(N2CCSCC2)CC1)C(C)C
• Canonical SMILES: CC(c1nccc(n1)CN1CCC(CC1)N1CCSCC1)C
• InChI: InChI=1S/C17H28N4S/c1-14(2)17-18-6-3-15(19-17)13-20-7-4-16(5-8-20)21-9-11-22-12-10-21/h3,6,14,16H,4-5,7-13H2,1-2H3
• InChIKey: MZEQJXSZMSLESE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.4269363
• LogD (pH = 7.4): 0.37549186
• Log P: 2.177162
• Molar Refractivity: 95.3798 cm^3
• Polarizability: 37.064 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: 1.29
• LOG S: -1.63
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4