2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 641424
• Molecular Formular: C18H23N5OS
• Molecular Mass: 357.47312
• Monoisotopic Mass: 357.16233138
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)c1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C18H23N5OS/c1-12-20-14(11-25-12)10-22-5-7-23(8-6-22)18-15(17(19)24)9-13-3-2-4-16(13)21-18/h9,11H,2-8,10H2,1H3,(H2,19,24)
• InChIKey: WLDGGTFHKOUWCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC Traditional name: 2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• Synonyms: 2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-piperazinyl}-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.056812
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.83022374
• LogD (pH = 7.4): 1.6045978
• Log P: 1.6252387
• Molar Refractivity: 99.9686 cm^3
• Polarizability: 37.201267 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.37
• LOG S: -2.98
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4