N-[3-(pyrrolidine-1-carbonyl)-5-{[(thiophen-3-ylmethyl)amino]methyl}phenyl]pyridine-2-carboxamide

• ChemBase ID: 665422
• Molecular Formular: C23H24N4O2S
• Molecular Mass: 420.52726
• Monoisotopic Mass: 420.16199703
• SMILES: C(=O)(c1cc(NC(=O)c2ncccc2)cc(c1)CNCc1cscc1)N1CCCC1
• Canonical SMILES: O=C(c1cc(CNCc2ccsc2)cc(c1)NC(=O)c1ccccn1)N1CCCC1
• InChI: InChI=1S/C23H24N4O2S/c28-22(21-5-1-2-7-25-21)26-20-12-18(15-24-14-17-6-10-30-16-17)11-19(13-20)23(29)27-8-3-4-9-27/h1-2,5-7,10-13,16,24H,3-4,8-9,14-15H2,(H,26,28)
• InChIKey: PCGBAZVUJMXBLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(pyrrolidine-1-carbonyl)-5-{[(thiophen-3-ylmethyl)amino]methyl}phenyl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[3-(pyrrolidine-1-carbonyl)-5-{[(thiophen-3-ylmethyl)amino]methyl}phenyl]pyridine-2-carboxamide
• Synonyms: N-(3-(1-pyrrolidinylcarbonyl)-5-{[(3-thienylmethyl)amino]methyl}phenyl)-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.835341
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.68476546
• LogD (pH = 7.4): 2.4056516
• Log P: 3.0003624
• Molar Refractivity: 120.4418 cm^3
• Polarizability: 44.96218 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.65
• LOG S: -5.32
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7