2-(1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}piperidin-3-yl)-1H-1,3-benzodiazole

• ChemBase ID: 544219
• Molecular Formular: C21H22N6O
• Molecular Mass: 374.43898
• Monoisotopic Mass: 374.18550935
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N1CC(c2nc3c([nH]2)cccc3)CCC1)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2C)C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H22N6O/c1-13-10-19-22-18(11-14(2)27(19)25-13)21(28)26-9-5-6-15(12-26)20-23-16-7-3-4-8-17(16)24-20/h3-4,7-8,10-11,15H,5-6,9,12H2,1-2H3,(H,23,24)
• InChIKey: GMNLPPDQGRJXJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.727526
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3039124
• LogD (pH = 7.4): 2.4994302
• Log P: 2.5026793
• Molar Refractivity: 117.008 cm^3
• Polarizability: 41.138462 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.7
• LOG S: -4.49
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 2