1-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-(pyridin-2-ylsulfanyl)ethan-1-one

• ChemBase ID: 548656
• Molecular Formular: C19H20N4OS
• Molecular Mass: 352.4533
• Monoisotopic Mass: 352.13578228
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(C(=O)CSc2ncccc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)CSc1ccccn1
• InChI: InChI=1S/C19H20N4OS/c1-13-7-8-14-15(11-13)22-19(21-14)16-5-4-10-23(16)18(24)12-25-17-6-2-3-9-20-17/h2-3,6-9,11,16H,4-5,10,12H2,1H3,(H,21,22)
• InChIKey: XFKFJZZWRIWSFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-(pyridin-2-ylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-(pyridin-2-ylsulfanyl)ethanone
• Synonyms: 6-methyl-2-{1-[(2-pyridinylthio)acetyl]-2-pyrrolidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.603721
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8352337
• LogD (pH = 7.4): 2.9978065
• Log P: 3.0003798
• Molar Refractivity: 99.9989 cm^3
• Polarizability: 39.698765 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.78
• LOG S: -4.14
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4