6,7-dimethyl-2-({2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)-1H-1,3-benzodiazole

• ChemBase ID: 696289
• Molecular Formular: C21H22N6O
• Molecular Mass: 374.43898
• Monoisotopic Mass: 374.18550935
• SMILES: n1c(onc1c1ccncc1)C1N(Cc2nc3c([nH]2)c(c(cc3)C)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1C)[nH]c(n2)CN1CCCC1c1onc(n1)c1ccncc1
• InChI: InChI=1S/C21H22N6O/c1-13-5-6-16-19(14(13)2)24-18(23-16)12-27-11-3-4-17(27)21-25-20(26-28-21)15-7-9-22-10-8-15/h5-10,17H,3-4,11-12H2,1-2H3,(H,23,24)
• InChIKey: KHJZWJOIJXTCPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethyl-2-({2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 4,5-dimethyl-2-({2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)-3H-1,3-benzodiazole
• Synonyms: 6,7-dimethyl-2-{[2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.073785
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9157915
• LogD (pH = 7.4): 3.750121
• Log P: 3.7816856
• Molar Refractivity: 118.0168 cm^3
• Polarizability: 42.267605 Å^3
• Polar Surface Area: 83.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.79
• LOG S: -3.3
• Polar Surface Area: 83.73 Å^2
• Rotatable Bonds: 4