5-[1-(2-methylpropyl)pyrrolidin-2-yl]-N-(pyridin-3-yl)thiophene-2-carboxamide

• ChemBase ID: 478110
• Molecular Formular: C18H23N3OS
• Molecular Mass: 329.45972
• Monoisotopic Mass: 329.15618337
• SMILES: s1c(C2N(CC(C)C)CCC2)ccc1C(=O)Nc1cnccc1
• Canonical SMILES: CC(CN1CCCC1c1ccc(s1)C(=O)Nc1cccnc1)C
• InChI: InChI=1S/C18H23N3OS/c1-13(2)12-21-10-4-6-15(21)16-7-8-17(23-16)18(22)20-14-5-3-9-19-11-14/h3,5,7-9,11,13,15H,4,6,10,12H2,1-2H3,(H,20,22)
• InChIKey: SCKSUSVTTVNSRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2-methylpropyl)pyrrolidin-2-yl]-N-(pyridin-3-yl)thiophene-2-carboxamide
• IUPAC Traditional name: 5-[1-(2-methylpropyl)pyrrolidin-2-yl]-N-(pyridin-3-yl)thiophene-2-carboxamide
• Synonyms: 5-(1-isobutyl-2-pyrrolidinyl)-N-3-pyridinyl-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.790164
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.39635664
• LogD (pH = 7.4): 2.0789666
• Log P: 3.5440435
• Molar Refractivity: 95.6067 cm^3
• Polarizability: 36.23627 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.42
• LOG S: -4.52
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5