N-{1-[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-fluorobenzamide

• ChemBase ID: 498365
• Molecular Formular: C19H20FN7O
• Molecular Mass: 381.4068032
• Monoisotopic Mass: 381.17133652
• SMILES: c1(n(ncc1)C1CCN(c2cc(ncn2)N)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)Nc1ccnn1C1CCN(CC1)c1ncnc(c1)N
• InChI: InChI=1S/C19H20FN7O/c20-14-3-1-2-13(10-14)19(28)25-17-4-7-24-27(17)15-5-8-26(9-6-15)18-11-16(21)22-12-23-18/h1-4,7,10-12,15H,5-6,8-9H2,(H,25,28)(H2,21,22,23)
• InChIKey: RHSHYWKRIODVSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-fluorobenzamide
• IUPAC Traditional name: N-{2-[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]pyrazol-3-yl}-3-fluorobenzamide
• Synonyms: N-{1-[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.071171
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.54023784
• LogD (pH = 7.4): 1.8620565
• Log P: 2.0793886
• Molar Refractivity: 117.9059 cm^3
• Polarizability: 37.94189 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: 1.86
• LOG S: -3.57
• Polar Surface Area: 101.96 Å^2
• Rotatable Bonds: 4