2-(adamantan-1-ylsulfanyl)-1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}ethan-1-one

• ChemBase ID: 678944
• Molecular Formular: C18H25N3OS
• Molecular Mass: 331.4756
• Monoisotopic Mass: 331.17183344
• SMILES: c12n(cnc2)CCN(C(=O)CSC23CC4CC(C2)CC(C3)C4)C1
• Canonical SMILES: O=C(N1CCn2c(C1)cnc2)CSC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C18H25N3OS/c22-17(20-1-2-21-12-19-9-16(21)10-20)11-23-18-6-13-3-14(7-18)5-15(4-13)8-18/h9,12-15H,1-8,10-11H2
• InChIKey: YMBCAWLJMKBZLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-ylsulfanyl)-1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}ethan-1-one
• IUPAC Traditional name: 2-(adamantan-1-ylsulfanyl)-1-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-yl}ethanone
• Synonyms: 7-[(1-adamantylthio)acetyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.91574275
• LogD (pH = 7.4): 1.3570518
• Log P: 1.3888663
• Molar Refractivity: 92.8765 cm^3
• Polarizability: 36.123707 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.46
• LOG S: -3.72
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3