4-{4-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]piperazin-1-yl}-2-(methylsulfanyl)pyrimidine

• ChemBase ID: 864688
• Molecular Formular: C18H31N5S
• Molecular Mass: 349.53724
• Monoisotopic Mass: 349.23001702
• SMILES: n1c(N2CCN(CC(CN3CCCC3)(C)C)CC2)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCN(CC1)CC(CN1CCCC1)(C)C
• InChI: InChI=1S/C18H31N5S/c1-18(2,14-21-8-4-5-9-21)15-22-10-12-23(13-11-22)16-6-7-19-17(20-16)24-3/h6-7H,4-5,8-15H2,1-3H3
• InChIKey: ZUNPKVRNMFGAQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]piperazin-1-yl}-2-(methylsulfanyl)pyrimidine
• IUPAC Traditional name: 4-{4-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]piperazin-1-yl}-2-(methylsulfanyl)pyrimidine
• Synonyms: 4-[4-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)piperazin-1-yl]-2-(methylthio)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2015231
• LogD (pH = 7.4): 0.76285595
• Log P: 3.3624365
• Molar Refractivity: 105.4042 cm^3
• Polarizability: 40.131844 Å^3
• Polar Surface Area: 35.5 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: 2.3
• LOG S: -2.71
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 6