5-{[3-(2-chlorophenyl)pyrrolidin-1-yl]methyl}-2-(methylsulfanyl)pyrimidine

• ChemBase ID: 549743
• Molecular Formular: C16H18ClN3S
• Molecular Mass: 319.85222
• Monoisotopic Mass: 319.09099627
• SMILES: N1(CC(c2c(Cl)cccc2)CC1)Cc1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCC(C1)c1ccccc1Cl
• InChI: InChI=1S/C16H18ClN3S/c1-21-16-18-8-12(9-19-16)10-20-7-6-13(11-20)14-4-2-3-5-15(14)17/h2-5,8-9,13H,6-7,10-11H2,1H3
• InChIKey: QKSVKDZUQBTKOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(2-chlorophenyl)pyrrolidin-1-yl]methyl}-2-(methylsulfanyl)pyrimidine
• IUPAC Traditional name: 5-{[3-(2-chlorophenyl)pyrrolidin-1-yl]methyl}-2-(methylsulfanyl)pyrimidine
• Synonyms: 5-{[3-(2-chlorophenyl)pyrrolidin-1-yl]methyl}-2-(methylthio)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7199861
• LogD (pH = 7.4): 3.3943794
• Log P: 3.8067544
• Molar Refractivity: 90.8823 cm^3
• Polarizability: 34.835453 Å^3
• Polar Surface Area: 29.02 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: 2.94
• LOG S: -3.04
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 4