N-(1-benzyl-1H-pyrazol-3-yl)-2-{4-[4-(methylamino)pyrimidin-2-yl]-1H-pyrazol-1-yl}acetamide

• ChemBase ID: 561988
• Molecular Formular: C20H20N8O
• Molecular Mass: 388.4258
• Monoisotopic Mass: 388.1760073
• SMILES: c1(c2nc(ccn2)NC)cn(nc1)CC(=O)Nc1nn(cc1)Cc1ccccc1
• Canonical SMILES: CNc1ccnc(n1)c1cnn(c1)CC(=O)Nc1ccn(n1)Cc1ccccc1
• InChI: InChI=1S/C20H20N8O/c1-21-17-7-9-22-20(25-17)16-11-23-28(13-16)14-19(29)24-18-8-10-27(26-18)12-15-5-3-2-4-6-15/h2-11,13H,12,14H2,1H3,(H,21,22,25)(H,24,26,29)
• InChIKey: KNGIODUQEKTTAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.312311
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.5441675
• LogD (pH = 7.4): 2.631761
• Log P: 2.633056
• Molar Refractivity: 145.7355 cm^3
• Polarizability: 41.251595 Å^3
• Polar Surface Area: 102.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.17
• LOG S: -3.88
• Polar Surface Area: 102.55 Å^2
• Rotatable Bonds: 7