ethyl 4-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)piperazine-1-carboxylate

• ChemBase ID: 565974
• Molecular Formular: C18H29N5O2S
• Molecular Mass: 379.52016
• Monoisotopic Mass: 379.20419619
• SMILES: N1(C(=O)OCC)CCN(C2CN(Cc3cnc(nc3)SC)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1cnc(nc1)SC
• InChI: InChI=1S/C18H29N5O2S/c1-3-25-18(24)23-9-7-22(8-10-23)16-5-4-6-21(14-16)13-15-11-19-17(26-2)20-12-15/h11-12,16H,3-10,13-14H2,1-2H3
• InChIKey: KMQLXLZSGDEMLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)piperazine-1-carboxylate
• Synonyms: ethyl 4-(1-{[2-(methylthio)-5-pyrimidinyl]methyl}-3-piperidinyl)-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.45132467
• LogD (pH = 7.4): 1.2882787
• Log P: 1.8324574
• Molar Refractivity: 105.8937 cm^3
• Polarizability: 40.898983 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.47
• LOG S: -2.46
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3