1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide

• ChemBase ID: 403566
• Molecular Formular: C24H27N5O2S
• Molecular Mass: 449.56848
• Monoisotopic Mass: 449.18854613
• SMILES: N1(C(C(=O)Nc2cnc(Oc3ccccc3)cc2)CCCC1)Cc1cnc(nc1)SCC
• Canonical SMILES: CCSc1ncc(cn1)CN1CCCCC1C(=O)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C24H27N5O2S/c1-2-32-24-26-14-18(15-27-24)17-29-13-7-6-10-21(29)23(30)28-19-11-12-22(25-16-19)31-20-8-4-3-5-9-20/h3-5,8-9,11-12,14-16,21H,2,6-7,10,13,17H2,1H3,(H,28,30)
• InChIKey: KOIUUBRFFPJUOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• IUPAC Traditional name: 1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• Synonyms: 1-{[2-(ethylthio)-5-pyrimidinyl]methyl}-N-(6-phenoxy-3-pyridinyl)-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.361511
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9455473
• LogD (pH = 7.4): 4.3927484
• Log P: 4.4028454
• Molar Refractivity: 129.4143 cm^3
• Polarizability: 49.207664 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.83
• LOG S: -5.3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 7