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

• ChemBase ID: 666914
• Molecular Formular: C19H18N8O
• Molecular Mass: 374.39922
• Monoisotopic Mass: 374.16035724
• SMILES: c1(cn(nc1)CC(=O)Nc1nn(cc1)Cc1ccccc1)c1nc(ncc1)N
• Canonical SMILES: Nc1nccc(n1)c1cnn(c1)CC(=O)Nc1ccn(n1)Cc1ccccc1
• InChI: InChI=1S/C19H18N8O/c20-19-21-8-6-16(23-19)15-10-22-27(12-15)13-18(28)24-17-7-9-26(25-17)11-14-4-2-1-3-5-14/h1-10,12H,11,13H2,(H2,20,21,23)(H,24,25,28)
• InChIKey: JZPHYZQFOJMKBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.312307
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.0158126
• LogD (pH = 7.4): 2.0195086
• Log P: 2.019607
• Molar Refractivity: 129.2277 cm^3
• Polarizability: 40.080944 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: 1.34
• LOG S: -3.08
• Polar Surface Area: 116.54 Å^2
• Rotatable Bonds: 6