2-(1-{[2-(butylsulfanyl)pyrimidin-5-yl]methyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole

• ChemBase ID: 383378
• Molecular Formular: C20H25N5S
• Molecular Mass: 367.511
• Monoisotopic Mass: 367.18306683
• SMILES: c1(nc2c([nH]1)cccc2)C1N(Cc2cnc(nc2)SCCCC)CCC1
• Canonical SMILES: CCCCSc1ncc(cn1)CN1CCCC1c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H25N5S/c1-2-3-11-26-20-21-12-15(13-22-20)14-25-10-6-9-18(25)19-23-16-7-4-5-8-17(16)24-19/h4-5,7-8,12-13,18H,2-3,6,9-11,14H2,1H3,(H,23,24)
• InChIKey: OUBASFQHPTWBMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[2-(butylsulfanyl)pyrimidin-5-yl]methyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(1-{[2-(butylsulfanyl)pyrimidin-5-yl]methyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole
• Synonyms: 2-(1-{[2-(butylthio)pyrimidin-5-yl]methyl}pyrrolidin-2-yl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.400649
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4464705
• LogD (pH = 7.4): 4.19346
• Log P: 4.2199078
• Molar Refractivity: 108.0291 cm^3
• Polarizability: 42.925034 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.53
• LOG S: -3.89
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 7