2-[4-(2-amino-6-methoxypyrimidin-4-yl)-1H-pyrazol-1-yl]-N-[2-(propan-2-yl)-2H-1,2,3-triazol-4-yl]acetamide

• ChemBase ID: 578438
• Molecular Formular: C15H19N9O2
• Molecular Mass: 357.37046
• Monoisotopic Mass: 357.16617089
• SMILES: n1(nc(cn1)NC(=O)Cn1ncc(c2nc(nc(c2)OC)N)c1)C(C)C
• Canonical SMILES: COc1nc(N)nc(c1)c1cnn(c1)CC(=O)Nc1cnn(n1)C(C)C
• InChI: InChI=1S/C15H19N9O2/c1-9(2)24-18-6-12(22-24)20-13(25)8-23-7-10(5-17-23)11-4-14(26-3)21-15(16)19-11/h4-7,9H,8H2,1-3H3,(H2,16,19,21)(H,20,22,25)
• InChIKey: BICWUGZDAOTROY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-amino-6-methoxypyrimidin-4-yl)-1H-pyrazol-1-yl]-N-[2-(propan-2-yl)-2H-1,2,3-triazol-4-yl]acetamide
• IUPAC Traditional name: 2-[4-(2-amino-6-methoxypyrimidin-4-yl)pyrazol-1-yl]-N-(2-isopropyl-1,2,3-triazol-4-yl)acetamide
• Synonyms: 2-[4-(2-amino-6-methoxypyrimidin-4-yl)-1H-pyrazol-1-yl]-N-(2-isopropyl-2H-1,2,3-triazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.825821
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.8200853
• LogD (pH = 7.4): 0.8293273
• Log P: 0.8296032
• Molar Refractivity: 119.4878 cm^3
• Polarizability: 35.86355 Å^3
• Polar Surface Area: 138.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.06
• LOG S: -2.71
• Polar Surface Area: 138.66 Å^2
• Rotatable Bonds: 11