1-{6-[4-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)piperazin-1-yl]pyridin-3-yl}ethan-1-one

• ChemBase ID: 682399
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c12n(ncc1CN1CCN(c3ncc(C(=O)C)cc3)CC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1CCN(CC1)c1ccc(cn1)C(=O)C
• InChI: InChI=1S/C20H24N6O/c1-14-10-15(2)26-20(23-14)18(12-22-26)13-24-6-8-25(9-7-24)19-5-4-17(11-21-19)16(3)27/h4-5,10-12H,6-9,13H2,1-3H3
• InChIKey: GMOADSNHODPRFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-[4-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)piperazin-1-yl]pyridin-3-yl}ethan-1-one
• IUPAC Traditional name: 1-{6-[4-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)piperazin-1-yl]pyridin-3-yl}ethanone
• Synonyms: 1-(6-{4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperazin-1-yl}pyridin-3-yl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.073154
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.93207085
• LogD (pH = 7.4): 1.5789738
• Log P: 1.5979733
• Molar Refractivity: 117.1655 cm^3
• Polarizability: 39.488197 Å^3
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.03
• LOG S: -2.58
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 4