N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)-2-{4-[4-(methylamino)pyrimidin-2-yl]-1H-pyrazol-1-yl}acetamide

• ChemBase ID: 843180
• Molecular Formular: C20H20N8O
• Molecular Mass: 388.4258
• Monoisotopic Mass: 388.1760073
• SMILES: c1(cc(nn1C)c1ccccc1)NC(=O)Cn1ncc(c2nc(ccn2)NC)c1
• Canonical SMILES: CNc1ccnc(n1)c1cnn(c1)CC(=O)Nc1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C20H20N8O/c1-21-17-8-9-22-20(24-17)15-11-23-28(12-15)13-19(29)25-18-10-16(26-27(18)2)14-6-4-3-5-7-14/h3-12H,13H2,1-2H3,(H,25,29)(H,21,22,24)
• InChIKey: FDDVLVOTAVYUII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.994895
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.2114131
• LogD (pH = 7.4): 2.298644
• Log P: 2.2998836
• Molar Refractivity: 144.8269 cm^3
• Polarizability: 42.60116 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: 2.5
• LOG S: -4.16
• Polar Surface Area: 102.55 Å^2
• Rotatable Bonds: 6