2-{4-[6-methyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrazol-1-yl}-N-(1-phenyl-1H-pyrazol-5-yl)acetamide

• ChemBase ID: 458526
• Molecular Formular: C20H20N8O
• Molecular Mass: 388.4258
• Monoisotopic Mass: 388.1760073
• SMILES: c1(n(ncc1)c1ccccc1)NC(=O)Cn1ncc(c2nc(nc(c2)C)NC)c1
• Canonical SMILES: CNc1nc(C)cc(n1)c1cnn(c1)CC(=O)Nc1ccnn1c1ccccc1
• InChI: InChI=1S/C20H20N8O/c1-14-10-17(25-20(21-2)24-14)15-11-23-27(12-15)13-19(29)26-18-8-9-22-28(18)16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,26,29)(H,21,24,25)
• InChIKey: NPUPMDNXCALKOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[6-methyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrazol-1-yl}-N-(1-phenyl-1H-pyrazol-5-yl)acetamide
• IUPAC Traditional name: 2-{4-[6-methyl-2-(methylamino)pyrimidin-4-yl]pyrazol-1-yl}-N-(2-phenylpyrazol-3-yl)acetamide
• Synonyms: 2-{4-[6-methyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrazol-1-yl}-N-(1-phenyl-1H-pyrazol-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.75965
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8669826
• LogD (pH = 7.4): 1.8808191
• Log P: 1.8810003
• Molar Refractivity: 123.0981 cm^3
• Polarizability: 42.59906 Å^3
• Polar Surface Area: 102.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.84
• LOG S: -4.46
• Polar Surface Area: 102.55 Å^2
• Rotatable Bonds: 6