4-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-N-(1,3,4-thiadiazol-2-yl)benzamide

• ChemBase ID: 828848
• Molecular Formular: C19H19N5OS
• Molecular Mass: 365.45206
• Monoisotopic Mass: 365.13103125
• SMILES: c1(NC(=O)c2ccc(CN3C(c4ncccc4)CCC3)cc2)scnn1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCC1c1ccccn1)Nc1nncs1
• InChI: InChI=1S/C19H19N5OS/c25-18(22-19-23-21-13-26-19)15-8-6-14(7-9-15)12-24-11-3-5-17(24)16-4-1-2-10-20-16/h1-2,4,6-10,13,17H,3,5,11-12H2,(H,22,23,25)
• InChIKey: XNUKQNYCFFGINX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-N-(1,3,4-thiadiazol-2-yl)benzamide
• IUPAC Traditional name: 4-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-N-(1,3,4-thiadiazol-2-yl)benzamide
• Synonyms: 4-[(2-pyridin-2-ylpyrrolidin-1-yl)methyl]-N-1,3,4-thiadiazol-2-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.474529
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.57556456
• LogD (pH = 7.4): 2.2525752
• Log P: 2.6718497
• Molar Refractivity: 104.1585 cm^3
• Polarizability: 38.56128 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.75
• LOG S: -2.06
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5