2-(methylsulfanyl)-1-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}ethan-1-one

• ChemBase ID: 324353
• Molecular Formular: C16H24N4OS
• Molecular Mass: 320.45296
• Monoisotopic Mass: 320.16708241
• SMILES: N1(C(=O)CSC)CC(C2CCN(c3ncccn3)CC2)CC1
• Canonical SMILES: CSCC(=O)N1CCC(C1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C16H24N4OS/c1-22-12-15(21)20-10-5-14(11-20)13-3-8-19(9-4-13)16-17-6-2-7-18-16/h2,6-7,13-14H,3-5,8-12H2,1H3
• InChIKey: PGEMBUKTJVTUJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-1-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(methylsulfanyl)-1-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}ethanone
• Synonyms: 2-(4-{1-[(methylthio)acetyl]-3-pyrrolidinyl}-1-piperidinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.420244
• LogD (pH = 7.4): 1.4224676
• Log P: 1.4224961
• Molar Refractivity: 91.5354 cm^3
• Polarizability: 34.59647 Å^3
• Polar Surface Area: 49.33 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: 1.43
• LOG S: -3.79
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3