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

• ChemBase ID: 738658
• Molecular Formular: C20H22N6
• Molecular Mass: 346.42888
• Monoisotopic Mass: 346.19059473
• SMILES: n12c(N3CC(c4nc5c([nH]4)cccc5C)CCC3)cc(nc1ccn2)C
• Canonical SMILES: Cc1nc2ccnn2c(c1)N1CCCC(C1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C20H22N6/c1-13-5-3-7-16-19(13)24-20(23-16)15-6-4-10-25(12-15)18-11-14(2)22-17-8-9-21-26(17)18/h3,5,7-9,11,15H,4,6,10,12H2,1-2H3,(H,23,24)
• InChIKey: NAYJMZIIKPDWHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(1-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 4-methyl-2-(1-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-yl)-1H-1,3-benzodiazole
• Synonyms: 5-methyl-7-[3-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.756263
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6198237
• LogD (pH = 7.4): 3.3040295
• Log P: 3.3300316
• Molar Refractivity: 112.0816 cm^3
• Polarizability: 39.366974 Å^3
• Polar Surface Area: 62.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.12
• LOG S: -5.5
• Polar Surface Area: 62.11 Å^2
• Rotatable Bonds: 2