2-(2-{1-[2-(pyrimidin-2-ylsulfanyl)acetyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

• ChemBase ID: 404123
• Molecular Formular: C16H20N6O2S
• Molecular Mass: 360.434
• Monoisotopic Mass: 360.13684491
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)CSc2ncccn2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)CSc1ncccn1
• InChI: InChI=1S/C16H20N6O2S/c17-13(23)10-22-8-6-18-15(22)12-3-1-7-21(9-12)14(24)11-25-16-19-4-2-5-20-16/h2,4-6,8,12H,1,3,7,9-11H2,(H2,17,23)
• InChIKey: SXOOTGUATHKKIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{1-[2-(pyrimidin-2-ylsulfanyl)acetyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide
• IUPAC Traditional name: 2-(2-{1-[2-(pyrimidin-2-ylsulfanyl)acetyl]piperidin-3-yl}imidazol-1-yl)acetamide
• Synonyms: 2-(2-{1-[(2-pyrimidinylthio)acetyl]-3-piperidinyl}-1H-imidazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.606514
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1408285
• LogD (pH = 7.4): -0.5359088
• Log P: -0.5112814
• Molar Refractivity: 95.1162 cm^3
• Polarizability: 36.341675 Å^3
• Polar Surface Area: 107.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.46
• LOG S: -2.75
• Polar Surface Area: 107.0 Å^2
• Rotatable Bonds: 6