N-ethyl-5-{4-[2-(methylsulfanyl)ethyl]piperazine-1-carbonyl}pyrimidin-2-amine

• ChemBase ID: 680827
• Molecular Formular: C14H23N5OS
• Molecular Mass: 309.43032
• Monoisotopic Mass: 309.16233138
• SMILES: C(=O)(N1CCN(CC1)CCSC)c1cnc(nc1)NCC
• Canonical SMILES: CSCCN1CCN(CC1)C(=O)c1cnc(nc1)NCC
• InChI: InChI=1S/C14H23N5OS/c1-3-15-14-16-10-12(11-17-14)13(20)19-6-4-18(5-7-19)8-9-21-2/h10-11H,3-9H2,1-2H3,(H,15,16,17)
• InChIKey: LYQHEUMIPVBCOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-5-{4-[2-(methylsulfanyl)ethyl]piperazine-1-carbonyl}pyrimidin-2-amine
• IUPAC Traditional name: N-ethyl-5-{4-[2-(methylsulfanyl)ethyl]piperazine-1-carbonyl}pyrimidin-2-amine
• Synonyms: N-ethyl-5-({4-[2-(methylthio)ethyl]piperazin-1-yl}carbonyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.320187
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.89422226
• LogD (pH = 7.4): 0.38216078
• Log P: 0.4955887
• Molar Refractivity: 89.6585 cm^3
• Polarizability: 32.95885 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.26
• LOG S: -2.54
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6