6-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1-methyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide

• ChemBase ID: 659686
• Molecular Formular: C15H15N5O2S
• Molecular Mass: 329.3769
• Monoisotopic Mass: 329.09464575
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1Cc2n(c(cc2CC1)C(=O)N)C
• Canonical SMILES: O=C(c1cn2c(n1)scc2)N1CCc2c(C1)n(C)c(c2)C(=O)N
• InChI: InChI=1S/C15H15N5O2S/c1-18-11(13(16)21)6-9-2-3-19(8-12(9)18)14(22)10-7-20-4-5-23-15(20)17-10/h4-7H,2-3,8H2,1H3,(H2,16,21)
• InChIKey: QAHXRXYQQGHCSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1-methyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• IUPAC Traditional name: 6-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1-methyl-4H,5H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• Synonyms: 6-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-1-methyl-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.119245
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.23562583
• LogD (pH = 7.4): 0.23565744
• Log P: 0.23565784
• Molar Refractivity: 98.4233 cm^3
• Polarizability: 31.614223 Å^3
• Polar Surface Area: 85.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.03
• LOG S: -2.48
• Polar Surface Area: 85.63 Å^2
• Rotatable Bonds: 2