N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 607768
• Molecular Formular: C15H18N4O2S
• Molecular Mass: 318.39402
• Monoisotopic Mass: 318.11504684
• SMILES: c1(c(nc2c(c1)CCC2)OC)C(=O)NCc1nnc(s1)CC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCc1nnc(s1)CC
• InChI: InChI=1S/C15H18N4O2S/c1-3-12-18-19-13(22-12)8-16-14(20)10-7-9-5-4-6-11(9)17-15(10)21-2/h7H,3-6,8H2,1-2H3,(H,16,20)
• InChIKey: LQVSJALMKHYZOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• Synonyms: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.09406
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5440186
• LogD (pH = 7.4): 1.5445561
• Log P: 1.5445638
• Molar Refractivity: 85.4487 cm^3
• Polarizability: 31.456295 Å^3
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.1
• LOG S: -3.31
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 5