2-(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}thiophen-2-yl)pyrrolidine

• ChemBase ID: 559388
• Molecular Formular: C15H18N4OS
• Molecular Mass: 302.39462
• Monoisotopic Mass: 302.12013222
• SMILES: N1(C(=O)c2sc(cc2)C2NCCC2)Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)c1ccc(s1)C1CCCN1
• InChI: InChI=1S/C15H18N4OS/c20-15(19-7-5-10-12(8-19)18-9-17-10)14-4-3-13(21-14)11-2-1-6-16-11/h3-4,9,11,16H,1-2,5-8H2,(H,17,18)
• InChIKey: GSGCCQRAHGUMMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}thiophen-2-yl)pyrrolidine
• IUPAC Traditional name: 2-(5-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}thiophen-2-yl)pyrrolidine
• Synonyms: 5-[(5-pyrrolidin-2-yl-2-thienyl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.445109
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9347208
• LogD (pH = 7.4): -1.2773266
• Log P: 0.75913554
• Molar Refractivity: 82.4057 cm^3
• Polarizability: 31.215906 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.18
• LOG S: -2.56
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2