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

• ChemBase ID: 830725
• Molecular Formular: C20H23N7O2
• Molecular Mass: 393.44232
• Monoisotopic Mass: 393.19132301
• SMILES: c1(n(ncc1)C1CCN(c2nc(ncc2)N)CC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)c1ccnc(n1)N
• InChI: InChI=1S/C20H23N7O2/c1-29-16-5-3-2-4-15(16)19(28)24-18-7-11-23-27(18)14-8-12-26(13-9-14)17-6-10-22-20(21)25-17/h2-7,10-11,14H,8-9,12-13H2,1H3,(H,24,28)(H2,21,22,25)
• InChIKey: VOUPJOYGILVSMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.291561
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.5465908
• LogD (pH = 7.4): 1.6148278
• Log P: 1.863344
• Molar Refractivity: 123.7852 cm^3
• Polarizability: 40.77296 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: 1.37
• LOG S: -3.24
• Polar Surface Area: 111.19 Å^2
• Rotatable Bonds: 5