N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase ID: 461059
• Molecular Formular: C14H14N6OS
• Molecular Mass: 314.36556
• Monoisotopic Mass: 314.0949801
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)NCc1nc2n(c1)CCS2
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C14H14N6OS/c1-9-11(7-15-12-2-3-17-20(9)12)13(21)16-6-10-8-19-4-5-22-14(19)18-10/h2-3,7-8H,4-6H2,1H3,(H,16,21)
• InChIKey: WSIGEZDYUZQHDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• Synonyms: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.528436
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.67718154
• LogD (pH = 7.4): 0.71870035
• Log P: 0.7192581
• Molar Refractivity: 95.3067 cm^3
• Polarizability: 31.226654 Å^3
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.01
• LOG S: -2.79
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 3