2-(benzylsulfanyl)-5-{[3-(piperidin-1-yl)pyrrolidin-1-yl]methyl}pyrimidine

• ChemBase ID: 330656
• Molecular Formular: C21H28N4S
• Molecular Mass: 368.53882
• Monoisotopic Mass: 368.20346792
• SMILES: c1(ncc(CN2CC(N3CCCCC3)CC2)cn1)SCc1ccccc1
• Canonical SMILES: C1CCN(CC1)C1CCN(C1)Cc1cnc(nc1)SCc1ccccc1
• InChI: InChI=1S/C21H28N4S/c1-3-7-18(8-4-1)17-26-21-22-13-19(14-23-21)15-24-12-9-20(16-24)25-10-5-2-6-11-25/h1,3-4,7-8,13-14,20H,2,5-6,9-12,15-17H2
• InChIKey: SKMKRDTUANOSDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylsulfanyl)-5-{[3-(piperidin-1-yl)pyrrolidin-1-yl]methyl}pyrimidine
• IUPAC Traditional name: 2-(benzylsulfanyl)-5-{[3-(piperidin-1-yl)pyrrolidin-1-yl]methyl}pyrimidine
• Synonyms: 2-(benzylthio)-5-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.36476564
• LogD (pH = 7.4): 1.7513697
• Log P: 3.736043
• Molar Refractivity: 111.3594 cm^3
• Polarizability: 43.085403 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.87
• LOG S: -3.33
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 6