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

• ChemBase ID: 628158
• Molecular Formular: C15H16N6OS
• Molecular Mass: 328.39214
• Monoisotopic Mass: 328.11063016
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)NCc1nc2n(c1)CCS2)C
• Canonical SMILES: Cc1cc(nc2n1nc(c2)C)C(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C15H16N6OS/c1-9-5-13-18-12(6-10(2)21(13)19-9)14(22)16-7-11-8-20-3-4-23-15(20)17-11/h5-6,8H,3-4,7H2,1-2H3,(H,16,22)
• InChIKey: IBALCLAGJPDKBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.984632
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1942519
• LogD (pH = 7.4): 1.2359191
• Log P: 1.2364786
• Molar Refractivity: 99.5262 cm^3
• Polarizability: 32.985672 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: 0.45
• LOG S: -1.98
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 3