1-[2-(4-methanesulfonylphenyl)pyrimidin-4-yl]pyrrolidin-3-ol

• ChemBase ID: 688562
• Molecular Formular: C15H17N3O3S
• Molecular Mass: 319.37878
• Monoisotopic Mass: 319.09906242
• SMILES: n1c(N2CC(CC2)O)ccnc1c1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C15H17N3O3S/c1-22(20,21)13-4-2-11(3-5-13)15-16-8-6-14(17-15)18-9-7-12(19)10-18/h2-6,8,12,19H,7,9-10H2,1H3
• InChIKey: PTXIUDPIONERQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-methanesulfonylphenyl)pyrimidin-4-yl]pyrrolidin-3-ol
• IUPAC Traditional name: 1-[2-(4-methanesulfonylphenyl)pyrimidin-4-yl]pyrrolidin-3-ol
• Synonyms: 1-{2-[4-(methylsulfonyl)phenyl]pyrimidin-4-yl}pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.829899
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1593707
• LogD (pH = 7.4): 1.3487103
• Log P: 1.3517659
• Molar Refractivity: 95.738 cm^3
• Polarizability: 33.20022 Å^3
• Polar Surface Area: 83.39 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: -0.5
• LOG S: -1.1
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 3