N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(pyrrolidin-1-yl)-6-(thiophen-2-yl)pyridine-3-carboxamide

• ChemBase ID: 483409
• Molecular Formular: C23H23N5OS
• Molecular Mass: 417.52662
• Monoisotopic Mass: 417.16233138
• SMILES: c1(c(C(=O)NC(c2nc3c([nH]2)cccc3)C)ccc(n1)c1sccc1)N1CCCC1
• Canonical SMILES: O=C(c1ccc(nc1N1CCCC1)c1cccs1)NC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C23H23N5OS/c1-15(21-25-17-7-2-3-8-18(17)26-21)24-23(29)16-10-11-19(20-9-6-14-30-20)27-22(16)28-12-4-5-13-28/h2-3,6-11,14-15H,4-5,12-13H2,1H3,(H,24,29)(H,25,26)
• InChIKey: NUPKTRJYNMPRPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(pyrrolidin-1-yl)-6-(thiophen-2-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(pyrrolidin-1-yl)-6-(thiophen-2-yl)pyridine-3-carboxamide
• Synonyms: N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(1-pyrrolidinyl)-6-(2-thienyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.401584
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.287219
• LogD (pH = 7.4): 4.399399
• Log P: 4.4010744
• Molar Refractivity: 119.1574 cm^3
• Polarizability: 47.260883 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 5.54
• LOG S: -7.22
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5