2-[4-(2-aminopyrimidin-4-yl)-1H-pyrazol-1-yl]-N-(1-ethyl-1H-indazol-3-yl)acetamide

• ChemBase ID: 580102
• Molecular Formular: C18H18N8O
• Molecular Mass: 362.38852
• Monoisotopic Mass: 362.16035724
• SMILES: c1(nn(c2c1cccc2)CC)NC(=O)Cn1ncc(c1)c1nc(ncc1)N
• Canonical SMILES: CCn1nc(c2c1cccc2)NC(=O)Cn1ncc(c1)c1ccnc(n1)N
• InChI: InChI=1S/C18H18N8O/c1-2-26-15-6-4-3-5-13(15)17(24-26)23-16(27)11-25-10-12(9-21-25)14-7-8-20-18(19)22-14/h3-10H,2,11H2,1H3,(H2,19,20,22)(H,23,24,27)
• InChIKey: ZBIDXIUPOHYKFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.127938
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6670351
• LogD (pH = 7.4): 1.6706948
• Log P: 1.6708199
• Molar Refractivity: 125.6914 cm^3
• Polarizability: 39.835033 Å^3
• Polar Surface Area: 116.54 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: 1.49
• LOG S: -3.11
• Polar Surface Area: 116.54 Å^2
• Rotatable Bonds: 5