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

• ChemBase ID: 498928
• Molecular Formular: C15H24N4S
• Molecular Mass: 292.44286
• Monoisotopic Mass: 292.17216779
• SMILES: c1(ncc(CN2CC(N3CCCC3)CCC2)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCCC(C1)N1CCCC1
• InChI: InChI=1S/C15H24N4S/c1-20-15-16-9-13(10-17-15)11-18-6-4-5-14(12-18)19-7-2-3-8-19/h9-10,14H,2-8,11-12H2,1H3
• InChIKey: PHGFTGGFTGEQAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2712768
• LogD (pH = 7.4): -0.15052387
• Log P: 2.1881418
• Molar Refractivity: 86.7412 cm^3
• Polarizability: 33.46793 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: 4
• H Donor: 0
• Log P: 1.95
• LOG S: -1.32
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3