5-(2-propyl-1,3-thiazole-4-carbonyl)-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine

• ChemBase ID: 737329
• Molecular Formular: C13H16N4OS2
• Molecular Mass: 308.42234
• Monoisotopic Mass: 308.07655315
• SMILES: c1(nc(sc1)CCC)C(=O)N1Cc2c(nc(s2)N)CC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCc2c(C1)sc(n2)N
• InChI: InChI=1S/C13H16N4OS2/c1-2-3-11-15-9(7-19-11)12(18)17-5-4-8-10(6-17)20-13(14)16-8/h7H,2-6H2,1H3,(H2,14,16)
• InChIKey: JSHJNDSYURRXDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-propyl-1,3-thiazole-4-carbonyl)-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• IUPAC Traditional name: 5-(2-propyl-1,3-thiazole-4-carbonyl)-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• Synonyms: 5-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.5462
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9991213
• LogD (pH = 7.4): 2.0244584
• Log P: 2.024792
• Molar Refractivity: 79.9454 cm^3
• Polarizability: 29.790241 Å^3
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.43
• LOG S: -1.82
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 3