1-(1-{5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carbonyl}piperidin-4-yl)pyrrolidin-2-one

• ChemBase ID: 794452
• Molecular Formular: C19H22N4O3S
• Molecular Mass: 386.46798
• Monoisotopic Mass: 386.14126158
• SMILES: c1(C(=O)N2CCC(N3C(=O)CCC3)CC2)oc(cc1)CSc1ncccn1
• Canonical SMILES: O=C1CCCN1C1CCN(CC1)C(=O)c1ccc(o1)CSc1ncccn1
• InChI: InChI=1S/C19H22N4O3S/c24-17-3-1-10-23(17)14-6-11-22(12-7-14)18(25)16-5-4-15(26-16)13-27-19-20-8-2-9-21-19/h2,4-5,8-9,14H,1,3,6-7,10-13H2
• InChIKey: UIXIKAGFIPAYIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carbonyl}piperidin-4-yl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(1-{5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carbonyl}piperidin-4-yl)pyrrolidin-2-one
• Synonyms: 1-(1-{5-[(pyrimidin-2-ylthio)methyl]-2-furoyl}piperidin-4-yl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.5804691
• Log P: 0.5804699
• Molar Refractivity: 104.0008 cm^3
• Polarizability: 39.13422 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5804009

供应商提供(Chembridge)

• Log P: 0.85
• LOG S: -2.74
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0