1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-3-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase ID: 795504
• Molecular Formular: C18H24N6
• Molecular Mass: 324.42336
• Monoisotopic Mass: 324.2062448
• SMILES: c12n(ncc1CN1CC(c3n(ccn3)C)CCC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C18H24N6/c1-13-9-14(2)24-18(21-13)16(10-20-24)12-23-7-4-5-15(11-23)17-19-6-8-22(17)3/h6,8-10,15H,4-5,7,11-12H2,1-3H3
• InChIKey: GKJHWLNVZCBNAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-3-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC Traditional name: 1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-3-(1-methylimidazol-2-yl)piperidine
• Synonyms: 5,7-dimethyl-3-{[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5639898
• LogD (pH = 7.4): 0.5323628
• Log P: 1.5791813
• Molar Refractivity: 105.9919 cm^3
• Polarizability: 35.846848 Å^3
• Polar Surface Area: 51.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.01
• LOG S: -1.42
• Polar Surface Area: 51.25 Å^2
• Rotatable Bonds: 3