N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-2-(methylsulfanyl)acetamide

• ChemBase ID: 626150
• Molecular Formular: C17H28N4OS
• Molecular Mass: 336.49542
• Monoisotopic Mass: 336.19838254
• SMILES: c1(nc(c(cn1)C(NC(=O)CSC)C)C)N1CCCCCCC1
• Canonical SMILES: CSCC(=O)NC(c1cnc(nc1C)N1CCCCCCC1)C
• InChI: InChI=1S/C17H28N4OS/c1-13(19-16(22)12-23-3)15-11-18-17(20-14(15)2)21-9-7-5-4-6-8-10-21/h11,13H,4-10,12H2,1-3H3,(H,19,22)
• InChIKey: HCDRLZUXQGKBPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-2-(methylsulfanyl)acetamide
• IUPAC Traditional name: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-2-(methylsulfanyl)acetamide
• Synonyms: N-{1-[2-(1-azocanyl)-4-methyl-5-pyrimidinyl]ethyl}-2-(methylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.157683
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.673503
• LogD (pH = 7.4): 2.682093
• Log P: 2.6822038
• Molar Refractivity: 97.8486 cm^3
• Polarizability: 37.079945 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.06
• LOG S: -4.7
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4