1-[2-({[2-(adamantan-1-yl)-1,3-thiazol-4-yl]methyl}amino)ethyl]imidazolidin-2-one

• ChemBase ID: 450958
• Molecular Formular: C19H28N4OS
• Molecular Mass: 360.51682
• Monoisotopic Mass: 360.19838254
• SMILES: C12(c3nc(cs3)CNCCN3C(=O)NCC3)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C1NCCN1CCNCc1csc(n1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C19H28N4OS/c24-18-21-2-4-23(18)3-1-20-11-16-12-25-17(22-16)19-8-13-5-14(9-19)7-15(6-13)10-19/h12-15,20H,1-11H2,(H,21,24)
• InChIKey: MDWOUSONDIPOKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[2-(adamantan-1-yl)-1,3-thiazol-4-yl]methyl}amino)ethyl]imidazolidin-2-one
• IUPAC Traditional name: 1-[2-({[2-(adamantan-1-yl)-1,3-thiazol-4-yl]methyl}amino)ethyl]imidazolidin-2-one
• Synonyms: 1-[2-({[2-(1-adamantyl)-1,3-thiazol-4-yl]methyl}amino)ethyl]imidazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.35291
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.04727838
• LogD (pH = 7.4): 1.6458824
• Log P: 1.9621905
• Molar Refractivity: 98.0722 cm^3
• Polarizability: 38.45486 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.54
• LOG S: -4.0
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6