5-(1-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1H-1,2,3-triazol-4-yl)-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase ID: 663304
• Molecular Formular: C15H16N8S
• Molecular Mass: 340.40614
• Monoisotopic Mass: 340.12186355
• SMILES: c12nc(cn1ccs2)Cn1nnc(c1)c1cnc(nc1)NC(C)C
• Canonical SMILES: CC(Nc1ncc(cn1)c1nnn(c1)Cc1nc2n(c1)ccs2)C
• InChI: InChI=1S/C15H16N8S/c1-10(2)18-14-16-5-11(6-17-14)13-9-23(21-20-13)8-12-7-22-3-4-24-15(22)19-12/h3-7,9-10H,8H2,1-2H3,(H,16,17,18)
• InChIKey: IUQRMUCWNVWPGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1H-1,2,3-triazol-4-yl)-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: 5-(1-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,2,3-triazol-4-yl)-N-isopropylpyrimidin-2-amine
• Synonyms: 5-[1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1H-1,2,3-triazol-4-yl]-N-isopropylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.965296
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6706836
• LogD (pH = 7.4): 1.680565
• Log P: 1.6806924
• Molar Refractivity: 115.5989 cm^3
• Polarizability: 35.106274 Å^3
• Polar Surface Area: 85.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.09
• LOG S: -3.47
• Polar Surface Area: 85.82 Å^2
• Rotatable Bonds: 5