N-(1-cyclopentyl-1H-pyrazol-5-yl)-2-{4-[6-methyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrazol-1-yl}acetamide

• ChemBase ID: 644832
• Molecular Formular: C19H24N8O
• Molecular Mass: 380.44686
• Monoisotopic Mass: 380.20730743
• SMILES: c1(n(ncc1)C1CCCC1)NC(=O)Cn1ncc(c2nc(nc(c2)C)NC)c1
• Canonical SMILES: CNc1nc(C)cc(n1)c1cnn(c1)CC(=O)Nc1ccnn1C1CCCC1
• InChI: InChI=1S/C19H24N8O/c1-13-9-16(24-19(20-2)23-13)14-10-22-26(11-14)12-18(28)25-17-7-8-21-27(17)15-5-3-4-6-15/h7-11,15H,3-6,12H2,1-2H3,(H,25,28)(H,20,23,24)
• InChIKey: RDUWRPVTUMXHNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cyclopentyl-1H-pyrazol-5-yl)-2-{4-[6-methyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrazol-1-yl}acetamide
• IUPAC Traditional name: N-(2-cyclopentylpyrazol-3-yl)-2-{4-[6-methyl-2-(methylamino)pyrimidin-4-yl]pyrazol-1-yl}acetamide
• Synonyms: N-(1-cyclopentyl-1H-pyrazol-5-yl)-2-{4-[6-methyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.030727
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5636878
• LogD (pH = 7.4): 1.5775628
• Log P: 1.5777436
• Molar Refractivity: 130.053 cm^3
• Polarizability: 40.734947 Å^3
• Polar Surface Area: 102.55 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: 2.37
• LOG S: -4.0
• Polar Surface Area: 102.55 Å^2
• Rotatable Bonds: 6