1-methyl-2-(6-methylpyridin-2-yl)-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazole

• ChemBase ID: 612004
• Molecular Formular: C18H20N4O2S
• Molecular Mass: 356.442
• Monoisotopic Mass: 356.1306969
• SMILES: S(=O)(=O)(c1cc2nc(n(c2cc1)C)c1nc(ccc1)C)N1CCCC1
• Canonical SMILES: Cc1cccc(n1)c1nc2c(n1C)ccc(c2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C18H20N4O2S/c1-13-6-5-7-15(19-13)18-20-16-12-14(8-9-17(16)21(18)2)25(23,24)22-10-3-4-11-22/h5-9,12H,3-4,10-11H2,1-2H3
• InChIKey: TUBBUEDVEISHKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-(6-methylpyridin-2-yl)-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-methyl-2-(6-methylpyridin-2-yl)-5-(pyrrolidine-1-sulfonyl)-1,3-benzodiazole
• Synonyms: 1-methyl-2-(6-methylpyridin-2-yl)-5-(pyrrolidin-1-ylsulfonyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2665904
• LogD (pH = 7.4): 2.2666776
• Log P: 2.2666788
• Molar Refractivity: 106.5217 cm^3
• Polarizability: 39.46266 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.84
• LOG S: -4.21
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 2