2-(adamantan-1-ylsulfanyl)-N-(pyrimidin-4-ylmethyl)acetamide

• ChemBase ID: 852327
• Molecular Formular: C17H23N3OS
• Molecular Mass: 317.44902
• Monoisotopic Mass: 317.15618337
• SMILES: C12(SCC(=O)NCc3ncncc3)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(NCc1ccncn1)CSC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C17H23N3OS/c21-16(19-9-15-1-2-18-11-20-15)10-22-17-6-12-3-13(7-17)5-14(4-12)8-17/h1-2,11-14H,3-10H2,(H,19,21)
• InChIKey: UCVFFPOGTSPSBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-ylsulfanyl)-N-(pyrimidin-4-ylmethyl)acetamide
• IUPAC Traditional name: 2-(adamantan-1-ylsulfanyl)-N-(pyrimidin-4-ylmethyl)acetamide
• Synonyms: 2-(1-adamantylthio)-N-(4-pyrimidinylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.743142
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4694465
• LogD (pH = 7.4): 1.4694691
• Log P: 1.4694695
• Molar Refractivity: 88.3619 cm^3
• Polarizability: 34.565865 Å^3
• Polar Surface Area: 54.88 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: 1.75
• LOG S: -3.65
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 5