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

• ChemBase ID: 830396
• Molecular Formular: C23H33N3O2
• Molecular Mass: 383.52702
• Monoisotopic Mass: 383.25727731
• SMILES: C(=O)(c1c(nc(C23CC4CC(C2)CC(C3)C4)nc1)O)N1C(CCC1)CCCC
• Canonical SMILES: CCCCC1CCCN1C(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C23H33N3O2/c1-2-3-5-18-6-4-7-26(18)21(28)19-14-24-22(25-20(19)27)23-11-15-8-16(12-23)10-17(9-15)13-23/h14-18H,2-13H2,1H3,(H,24,25,27)
• InChIKey: SQHXUWKEUTXHJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-yl)-5-(2-butylpyrrolidine-1-carbonyl)pyrimidin-4-ol
• IUPAC Traditional name: 2-(adamantan-1-yl)-5-(2-butylpyrrolidine-1-carbonyl)pyrimidin-4-ol
• Synonyms: 2-(1-adamantyl)-5-[(2-butylpyrrolidin-1-yl)carbonyl]pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.863034
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.4684987
• LogD (pH = 7.4): 5.468356
• Log P: 5.4685016
• Molar Refractivity: 109.9433 cm^3
• Polarizability: 42.141693 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.06
• LOG S: -5.46
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 5