2-(4-tert-butylphenoxymethyl)-5-(2-phenylazetidine-1-carbonyl)pyrimidin-4-ol

• ChemBase ID: 411928
• Molecular Formular: C25H27N3O3
• Molecular Mass: 417.50018
• Monoisotopic Mass: 417.20524174
• SMILES: N1(C(=O)c2c(nc(nc2)COc2ccc(C(C)(C)C)cc2)O)C(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC1c1ccccc1)c1cnc(nc1O)COc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C25H27N3O3/c1-25(2,3)18-9-11-19(12-10-18)31-16-22-26-15-20(23(29)27-22)24(30)28-14-13-21(28)17-7-5-4-6-8-17/h4-12,15,21H,13-14,16H2,1-3H3,(H,26,27,29)
• InChIKey: KVJLJNNPIXXMJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butylphenoxymethyl)-5-(2-phenylazetidine-1-carbonyl)pyrimidin-4-ol
• IUPAC Traditional name: 2-(4-tert-butylphenoxymethyl)-5-(2-phenylazetidine-1-carbonyl)pyrimidin-4-ol
• Synonyms: 2-[(4-tert-butylphenoxy)methyl]-5-[(2-phenylazetidin-1-yl)carbonyl]pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.559686
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.563871
• LogD (pH = 7.4): 5.5635824
• Log P: 5.5638747
• Molar Refractivity: 120.3201 cm^3
• Polarizability: 45.76558 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.5
• LOG S: -5.23
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 6