2-[4-(2-amino-6-methylpyrimidin-4-yl)-1H-pyrazol-1-yl]-N-(1-benzyl-1H-pyrazol-5-yl)acetamide

• ChemBase ID: 326929
• Molecular Formular: C20H20N8O
• Molecular Mass: 388.4258
• Monoisotopic Mass: 388.1760073
• SMILES: c1(n(ncc1)Cc1ccccc1)NC(=O)Cn1ncc(c2nc(nc(c2)C)N)c1
• Canonical SMILES: O=C(Nc1ccnn1Cc1ccccc1)Cn1ncc(c1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C20H20N8O/c1-14-9-17(25-20(21)24-14)16-10-23-27(12-16)13-19(29)26-18-7-8-22-28(18)11-15-5-3-2-4-6-15/h2-10,12H,11,13H2,1H3,(H,26,29)(H2,21,24,25)
• InChIKey: HYCUBFPQQXMCFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-amino-6-methylpyrimidin-4-yl)-1H-pyrazol-1-yl]-N-(1-benzyl-1H-pyrazol-5-yl)acetamide
• IUPAC Traditional name: 2-[4-(2-amino-6-methylpyrimidin-4-yl)pyrazol-1-yl]-N-(2-benzylpyrazol-3-yl)acetamide
• Synonyms: 2-[4-(2-amino-6-methylpyrimidin-4-yl)-1H-pyrazol-1-yl]-N-(1-benzyl-1H-pyrazol-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.02245
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6257008
• LogD (pH = 7.4): 1.6455507
• Log P: 1.6458108
• Molar Refractivity: 132.759 cm^3
• Polarizability: 41.843567 Å^3
• Polar Surface Area: 116.54 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: 1.84
• LOG S: -3.6
• Polar Surface Area: 116.54 Å^2
• Rotatable Bonds: 6