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

• ChemBase ID: 497316
• Molecular Formular: C20H23N7O2
• Molecular Mass: 393.44232
• Monoisotopic Mass: 393.19132301
• SMILES: c1(n(ncc1)C1CCN(c2nc(ccn2)N)CC1)NC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccnn1C1CCN(CC1)c1nccc(n1)N
• InChI: InChI=1S/C20H23N7O2/c1-29-16-4-2-14(3-5-16)19(28)25-18-7-11-23-27(18)15-8-12-26(13-9-15)20-22-10-6-17(21)24-20/h2-7,10-11,15H,8-9,12-13H2,1H3,(H,25,28)(H2,21,22,24)
• InChIKey: KJTSRSXYNFWCBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8144455
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.5990521
• LogD (pH = 7.4): 1.6751431
• Log P: 1.863344
• Molar Refractivity: 123.7852 cm^3
• Polarizability: 40.770527 Å^3
• Polar Surface Area: 111.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.78
• LOG S: -4.44
• Polar Surface Area: 111.19 Å^2
• Rotatable Bonds: 5