2-[(1-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-yl)methyl]-1H-1,3-benzodiazole

• ChemBase ID: 695826
• Molecular Formular: C20H22N6
• Molecular Mass: 346.42888
• Monoisotopic Mass: 346.19059473
• SMILES: n12c(N3CC(Cc4nc5c([nH]4)cccc5)CCC3)cc(nc1ccn2)C
• Canonical SMILES: Cc1nc2ccnn2c(c1)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H22N6/c1-14-11-20(26-19(22-14)8-9-21-26)25-10-4-5-15(13-25)12-18-23-16-6-2-3-7-17(16)24-18/h2-3,6-9,11,15H,4-5,10,12-13H2,1H3,(H,23,24)
• InChIKey: WXANFDLFRBSYKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-yl)methyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[(1-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-yl)methyl]-1H-1,3-benzodiazole
• Synonyms: 7-[3-(1H-benzimidazol-2-ylmethyl)-1-piperidinyl]-5-methylpyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.517335
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.261793
• LogD (pH = 7.4): 2.9048295
• Log P: 2.927258
• Molar Refractivity: 111.6925 cm^3
• Polarizability: 39.446487 Å^3
• Polar Surface Area: 62.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.99
• LOG S: -5.39
• Polar Surface Area: 62.11 Å^2
• Rotatable Bonds: 3