N4-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-6-(propan-2-yloxy)pyrimidine-2,4-diamine

• ChemBase ID: 668964
• Molecular Formular: C13H17N7OS
• Molecular Mass: 319.38538
• Monoisotopic Mass: 319.1215292
• SMILES: c12n(nc(s1)C)cc(n2)CNc1nc(nc(c1)OC(C)C)N
• Canonical SMILES: CC(Oc1cc(NCc2cn3c(n2)sc(n3)C)nc(n1)N)C
• InChI: InChI=1S/C13H17N7OS/c1-7(2)21-11-4-10(17-12(14)18-11)15-5-9-6-20-13(16-9)22-8(3)19-20/h4,6-7H,5H2,1-3H3,(H3,14,15,17,18)
• InChIKey: HKVBMYLLBNGKLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-6-(propan-2-yloxy)pyrimidine-2,4-diamine
• IUPAC Traditional name: 6-isopropoxy-N4-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)pyrimidine-2,4-diamine
• Synonyms: 6-isopropoxy-N~4~-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): 0.57298654
• LogD (pH = 7.4): 1.7890934
• Log P: 1.9154615
• Molar Refractivity: 107.9023 cm^3
• Polarizability: 31.075195 Å^3
• Polar Surface Area: 103.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 16.319357
• H Acceptors: 7

供应商提供(Chembridge)

• H Donor: 2
• Log P: 2.81
• LOG S: -3.93
• Polar Surface Area: 103.25 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5