N-(1-ethyl-1H-indazol-3-yl)-2-{4-[4-(methylamino)pyrimidin-2-yl]-1H-pyrazol-1-yl}acetamide

• ChemBase ID: 422304
• Molecular Formular: C19H20N8O
• Molecular Mass: 376.4151
• Monoisotopic Mass: 376.1760073
• SMILES: c1(nn(c2c1cccc2)CC)NC(=O)Cn1ncc(c2nc(ccn2)NC)c1
• Canonical SMILES: CNc1ccnc(n1)c1cnn(c1)CC(=O)Nc1nn(c2c1cccc2)CC
• InChI: InChI=1S/C19H20N8O/c1-3-27-15-7-5-4-6-14(15)19(25-27)24-17(28)12-26-11-13(10-22-26)18-21-9-8-16(20-2)23-18/h4-11H,3,12H2,1-2H3,(H,20,21,23)(H,24,25,28)
• InChIKey: ZEWCSEOOAABWFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-ethyl-1H-indazol-3-yl)-2-{4-[4-(methylamino)pyrimidin-2-yl]-1H-pyrazol-1-yl}acetamide
• IUPAC Traditional name: N-(1-ethylindazol-3-yl)-2-{4-[4-(methylamino)pyrimidin-2-yl]pyrazol-1-yl}acetamide
• Synonyms: N-(1-ethyl-1H-indazol-3-yl)-2-{4-[4-(methylamino)pyrimidin-2-yl]-1H-pyrazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.127941
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.2632282
• LogD (pH = 7.4): 2.3509722
• Log P: 2.3522966
• Molar Refractivity: 142.1992 cm^3
• Polarizability: 40.999863 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: 2.31
• LOG S: -3.92
• Polar Surface Area: 102.55 Å^2
• Rotatable Bonds: 6