N-{1-[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-fluorobenzamide

• ChemBase ID: 340509
• Molecular Formular: C19H20FN7O
• Molecular Mass: 381.4068032
• Monoisotopic Mass: 381.17133652
• SMILES: c1(n(ncc1)C1CCN(c2nc(ncc2)N)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)Nc1ccnn1C1CCN(CC1)c1ccnc(n1)N
• InChI: InChI=1S/C19H20FN7O/c20-14-3-1-2-13(12-14)18(28)24-17-5-9-23-27(17)15-6-10-26(11-7-15)16-4-8-22-19(21)25-16/h1-5,8-9,12,15H,6-7,10-11H2,(H,24,28)(H2,21,22,25)
• InChIKey: XXLQORYNLKJTFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-fluorobenzamide
• IUPAC Traditional name: N-{2-[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]pyrazol-3-yl}-3-fluorobenzamide
• Synonyms: N-{1-[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.071095
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.8469635
• LogD (pH = 7.4): 1.9152006
• Log P: 2.1637173
• Molar Refractivity: 117.5384 cm^3
• Polarizability: 37.945805 Å^3
• Polar Surface Area: 101.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.89
• LOG S: -3.6
• Polar Surface Area: 101.96 Å^2
• Rotatable Bonds: 4