5-fluoro-N-(oxolan-2-ylmethyl)-4-(pyrrolidin-1-yl)pyrimidin-2-amine

• ChemBase ID: 415495
• Molecular Formular: C13H19FN4O
• Molecular Mass: 266.3145632
• Monoisotopic Mass: 266.15428947
• SMILES: n1c(c(cnc1NCC1OCCC1)F)N1CCCC1
• Canonical SMILES: Fc1cnc(nc1N1CCCC1)NCC1CCCO1
• InChI: InChI=1S/C13H19FN4O/c14-11-9-16-13(15-8-10-4-3-7-19-10)17-12(11)18-5-1-2-6-18/h9-10H,1-8H2,(H,15,16,17)
• InChIKey: DEZMCWUEYTXHTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-N-(oxolan-2-ylmethyl)-4-(pyrrolidin-1-yl)pyrimidin-2-amine
• IUPAC Traditional name: 5-fluoro-N-(oxolan-2-ylmethyl)-4-(pyrrolidin-1-yl)pyrimidin-2-amine
• Synonyms: 5-fluoro-4-pyrrolidin-1-yl-N-(tetrahydrofuran-2-ylmethyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.089358
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7014202
• LogD (pH = 7.4): 1.8682443
• Log P: 1.8708894
• Molar Refractivity: 73.6163 cm^3
• Polarizability: 26.354263 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.69
• LOG S: -3.44
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 4