N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

• ChemBase ID: 819306
• Molecular Formular: C15H15N5O2S
• Molecular Mass: 329.3769
• Monoisotopic Mass: 329.09464575
• SMILES: c12nc(cn1CCS2)CNC(=O)c1c2c(onc2C)nc(c1)C
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)NCc1nc2n(c1)CCS2)C
• InChI: InChI=1S/C15H15N5O2S/c1-8-5-11(12-9(2)19-22-14(12)17-8)13(21)16-6-10-7-20-3-4-23-15(20)18-10/h5,7H,3-4,6H2,1-2H3,(H,16,21)
• InChIKey: NLGCVQCPWCPRDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• IUPAC Traditional name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• Synonyms: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3,6-dimethylisoxazolo[5,4-b]pyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.78466
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5938832
• LogD (pH = 7.4): 0.6353661
• Log P: 0.63592327
• Molar Refractivity: 87.1898 cm^3
• Polarizability: 32.876728 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.22
• LOG S: -3.1
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 3