5-(2-phenylpyrrolidine-1-carbonyl)-2-(pyridin-3-yl)pyrimidin-4-ol

• ChemBase ID: 842469
• Molecular Formular: C20H18N4O2
• Molecular Mass: 346.38252
• Monoisotopic Mass: 346.14297584
• SMILES: C(=O)(N1C(c2ccccc2)CCC1)c1c(nc(nc1)c1cnccc1)O
• Canonical SMILES: Oc1nc(ncc1C(=O)N1CCCC1c1ccccc1)c1cccnc1
• InChI: InChI=1S/C20H18N4O2/c25-19-16(13-22-18(23-19)15-8-4-10-21-12-15)20(26)24-11-5-9-17(24)14-6-2-1-3-7-14/h1-4,6-8,10,12-13,17H,5,9,11H2,(H,22,23,25)
• InChIKey: MKIWVWPENPGOKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-phenylpyrrolidine-1-carbonyl)-2-(pyridin-3-yl)pyrimidin-4-ol
• IUPAC Traditional name: 5-(2-phenylpyrrolidine-1-carbonyl)-2-(pyridin-3-yl)pyrimidin-4-ol
• Synonyms: 5-[(2-phenylpyrrolidin-1-yl)carbonyl]-2-pyridin-3-ylpyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.735769
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.563716
• LogD (pH = 7.4): 3.5713935
• Log P: 3.571691
• Molar Refractivity: 108.9665 cm^3
• Polarizability: 37.593864 Å^3
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.47
• LOG S: -2.98
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 3