3-[1-({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)ethyl]adamantan-1-ol

• ChemBase ID: 835034
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c12c(nc(nc1NC(C13CC4(CC(C3)CC(C1)C4)O)C)C)oc(n2)C
• Canonical SMILES: Cc1nc(NC(C23CC4CC(C2)CC(C3)(C4)O)C)c2c(n1)oc(n2)C
• InChI: InChI=1S/C19H26N4O2/c1-10(18-5-13-4-14(6-18)8-19(24,7-13)9-18)20-16-15-17(22-11(2)21-16)25-12(3)23-15/h10,13-14,24H,4-9H2,1-3H3,(H,20,21,22)
• InChIKey: UBWORKPQVPAIII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)ethyl]adamantan-1-ol
• IUPAC Traditional name: 3-[1-({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)ethyl]adamantan-1-ol
• Synonyms: 3-{1-[(2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)amino]ethyl}adamantan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.72018
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2005334
• LogD (pH = 7.4): 2.2005405
• Log P: 2.2005408
• Molar Refractivity: 95.1978 cm^3
• Polarizability: 36.59253 Å^3
• Polar Surface Area: 84.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.54
• LOG S: -3.87
• Polar Surface Area: 84.07 Å^2
• Rotatable Bonds: 3