6-cyclopropyl-N-[2-(4-fluorobenzenesulfonyl)ethyl]pyrimidin-4-amine

• ChemBase ID: 784281
• Molecular Formular: C15H16FN3O2S
• Molecular Mass: 321.3698432
• Monoisotopic Mass: 321.09472599
• SMILES: S(=O)(=O)(c1ccc(cc1)F)CCNc1cc(C2CC2)ncn1
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)CCNc1ncnc(c1)C1CC1
• InChI: InChI=1S/C15H16FN3O2S/c16-12-3-5-13(6-4-12)22(20,21)8-7-17-15-9-14(11-1-2-11)18-10-19-15/h3-6,9-11H,1-2,7-8H2,(H,17,18,19)
• InChIKey: LVGUHGTUYMWDBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyclopropyl-N-[2-(4-fluorobenzenesulfonyl)ethyl]pyrimidin-4-amine
• IUPAC Traditional name: 6-cyclopropyl-N-[2-(4-fluorobenzenesulfonyl)ethyl]pyrimidin-4-amine
• Synonyms: 6-cyclopropyl-N-{2-[(4-fluorophenyl)sulfonyl]ethyl}pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.106806
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4529839
• LogD (pH = 7.4): 1.9526055
• Log P: 1.9650581
• Molar Refractivity: 83.0327 cm^3
• Polarizability: 31.526892 Å^3
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.34
• LOG S: -2.68
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 6