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

• ChemBase ID: 537215
• Molecular Formular: C15H19N9O
• Molecular Mass: 341.37106
• Monoisotopic Mass: 341.17125627
• SMILES: c1(nnn(c1)CC)NC(=O)Cn1ncc(c2nc(nc(c2)C)NC)c1
• Canonical SMILES: CNc1nc(C)cc(n1)c1cnn(c1)CC(=O)Nc1nnn(c1)CC
• InChI: InChI=1S/C15H19N9O/c1-4-23-8-13(21-22-23)20-14(25)9-24-7-11(6-17-24)12-5-10(2)18-15(16-3)19-12/h5-8H,4,9H2,1-3H3,(H,20,25)(H,16,18,19)
• InChIKey: PEDPXIJDSALLHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.843522
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.69015443
• LogD (pH = 7.4): 0.7038129
• Log P: 0.7041404
• Molar Refractivity: 117.8056 cm^3
• Polarizability: 35.09006 Å^3
• Polar Surface Area: 115.44 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: 0.64
• LOG S: -2.24
• Polar Surface Area: 115.44 Å^2
• Rotatable Bonds: 6