2-{4-[6-amino-2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-1-yl}-N-(2-ethyl-2H-1,2,3-triazol-4-yl)acetamide

• ChemBase ID: 774637
• Molecular Formular: C15H20N10O
• Molecular Mass: 356.3857
• Monoisotopic Mass: 356.18215531
• SMILES: c1(nc(cc(c2cn(nc2)CC(=O)Nc2nn(nc2)CC)n1)N)N(C)C
• Canonical SMILES: CCn1ncc(n1)NC(=O)Cn1ncc(c1)c1cc(N)nc(n1)N(C)C
• InChI: InChI=1S/C15H20N10O/c1-4-25-18-7-13(22-25)21-14(26)9-24-8-10(6-17-24)11-5-12(16)20-15(19-11)23(2)3/h5-8H,4,9H2,1-3H3,(H2,16,19,20)(H,21,22,26)
• InChIKey: MUYVAQYTRMJZOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[6-amino-2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-1-yl}-N-(2-ethyl-2H-1,2,3-triazol-4-yl)acetamide
• IUPAC Traditional name: 2-{4-[6-amino-2-(dimethylamino)pyrimidin-4-yl]pyrazol-1-yl}-N-(2-ethyl-1,2,3-triazol-4-yl)acetamide
• Synonyms: 2-{4-[6-amino-2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-1-yl}-N-(2-ethyl-2H-1,2,3-triazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.82678
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.054694537
• LogD (pH = 7.4): 0.6607546
• Log P: 0.6787433
• Molar Refractivity: 123.0344 cm^3
• Polarizability: 36.301785 Å^3
• Polar Surface Area: 132.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.71
• LOG S: -2.41
• Polar Surface Area: 132.67 Å^2
• Rotatable Bonds: 6