N-[2-({[2-(propylsulfanyl)pyrimidin-5-yl]methyl}amino)ethyl]methanesulfonamide

• ChemBase ID: 565070
• Molecular Formular: C11H20N4O2S2
• Molecular Mass: 304.4321
• Monoisotopic Mass: 304.1027679
• SMILES: S(=O)(=O)(NCCNCc1cnc(nc1)SCCC)C
• Canonical SMILES: CCCSc1ncc(cn1)CNCCNS(=O)(=O)C
• InChI: InChI=1S/C11H20N4O2S2/c1-3-6-18-11-13-8-10(9-14-11)7-12-4-5-15-19(2,16)17/h8-9,12,15H,3-7H2,1-2H3
• InChIKey: DUHXCFUXWGNJPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-({[2-(propylsulfanyl)pyrimidin-5-yl]methyl}amino)ethyl]methanesulfonamide
• IUPAC Traditional name: N-[2-({[2-(propylsulfanyl)pyrimidin-5-yl]methyl}amino)ethyl]methanesulfonamide
• Synonyms: N-[2-({[2-(propylthio)pyrimidin-5-yl]methyl}amino)ethyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.563599
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0181704
• LogD (pH = 7.4): -0.31426948
• Log P: 0.20754144
• Molar Refractivity: 78.9916 cm^3
• Polarizability: 31.370977 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.84
• LOG S: -1.13
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 8