4-[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]thiomorpholine

• ChemBase ID: 705460
• Molecular Formular: C17H28N4S
• Molecular Mass: 320.49602
• Monoisotopic Mass: 320.20346792
• SMILES: c1(nc(nc(c1)CCC)C)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C17H28N4S/c1-3-4-15-13-17(19-14(2)18-15)21-7-5-16(6-8-21)20-9-11-22-12-10-20/h13,16H,3-12H2,1-2H3
• InChIKey: UZMLBNXYJLHOIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]thiomorpholine
• IUPAC Traditional name: 4-[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]thiomorpholine
• Synonyms: 4-[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2366971
• LogD (pH = 7.4): 1.649501
• Log P: 2.9991555
• Molar Refractivity: 96.7194 cm^3
• Polarizability: 36.591827 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: 3
• H Donor: 0
• Log P: 3.33
• LOG S: -3.38
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4