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

• ChemBase ID: 755808
• Molecular Formular: C14H13ClFN3O
• Molecular Mass: 293.7239232
• Monoisotopic Mass: 293.07311795
• SMILES: n1c(N2CC(CC2)O)ccnc1c1cc(c(cc1)Cl)F
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)c1ccc(c(c1)F)Cl
• InChI: InChI=1S/C14H13ClFN3O/c15-11-2-1-9(7-12(11)16)14-17-5-3-13(18-14)19-6-4-10(20)8-19/h1-3,5,7,10,20H,4,6,8H2
• InChIKey: NSWOGWRGJTWCIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-3-ol
• IUPAC Traditional name: 1-[2-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-3-ol
• Synonyms: 1-[2-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8299055
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9761508
• LogD (pH = 7.4): 3.2024581
• Log P: 3.2062957
• Molar Refractivity: 86.7556 cm^3
• Polarizability: 28.803812 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.9
• LOG S: -2.96
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 2