2-[(thiolan-3-yl)amino]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 785183
• Molecular Formular: C13H17N3OS
• Molecular Mass: 263.35858
• Monoisotopic Mass: 263.10923318
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)NC1CCSC1
• Canonical SMILES: NC(=O)c1cc2CCCc2nc1NC1CSCC1
• InChI: InChI=1S/C13H17N3OS/c14-12(17)10-6-8-2-1-3-11(8)16-13(10)15-9-4-5-18-7-9/h6,9H,1-5,7H2,(H2,14,17)(H,15,16)
• InChIKey: SJNPECBVSFXNJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(thiolan-3-yl)amino]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC Traditional name: 2-(thiolan-3-ylamino)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• Synonyms: 2-(tetrahydro-3-thienylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0958185
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1171367
• LogD (pH = 7.4): 1.8178078
• Log P: 1.8418438
• Molar Refractivity: 75.6859 cm^3
• Polarizability: 27.753881 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.25
• LOG S: -3.05
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3