2-(adamantan-1-yl)-5-(morpholine-4-carbonyl)pyrimidin-4-ol

• ChemBase ID: 489307
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: c1(C(=O)N2CCOCC2)c(nc(C23CC4CC(C2)CC(C3)C4)nc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)N1CCOCC1
• InChI: InChI=1S/C19H25N3O3/c23-16-15(17(24)22-1-3-25-4-2-22)11-20-18(21-16)19-8-12-5-13(9-19)7-14(6-12)10-19/h11-14H,1-10H2,(H,20,21,23)
• InChIKey: UIIAYWLSESWLLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-yl)-5-(morpholine-4-carbonyl)pyrimidin-4-ol
• IUPAC Traditional name: 2-(adamantan-1-yl)-5-(morpholine-4-carbonyl)pyrimidin-4-ol
• Synonyms: 2-(1-adamantyl)-5-(morpholin-4-ylcarbonyl)pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.862253
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0566516
• LogD (pH = 7.4): 3.0565093
• Log P: 3.056655
• Molar Refractivity: 93.332 cm^3
• Polarizability: 35.506416 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.0
• LOG S: -2.56
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 2