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

• ChemBase ID: 327082
• Molecular Formular: C13H14N6OS
• Molecular Mass: 302.35486
• Monoisotopic Mass: 302.0949801
• SMILES: c12nc(cn1CCS2)CNc1c2c(nc(n1)C)onc2C
• Canonical SMILES: Cc1nc(NCc2nc3n(c2)CCS3)c2c(n1)onc2C
• InChI: InChI=1S/C13H14N6OS/c1-7-10-11(15-8(2)16-12(10)20-18-7)14-5-9-6-19-3-4-21-13(19)17-9/h6H,3-5H2,1-2H3,(H,14,15,16)
• InChIKey: CIPJVSISRXJIRH-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-d]pyrimidin-4-amine
• IUPAC Traditional name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• Synonyms: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.462252
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6839792
• LogD (pH = 7.4): 1.7260994
• Log P: 1.7266647
• Molar Refractivity: 82.5761 cm^3
• Polarizability: 30.280357 Å^3
• Polar Surface Area: 81.66 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: 0.08
• LOG S: -3.5
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 3