5-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine

• ChemBase ID: 776393
• Molecular Formular: C13H12N4OS2
• Molecular Mass: 304.39058
• Monoisotopic Mass: 304.04525302
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N1Cc2c(nc(s2)N)CC1
• Canonical SMILES: Nc1nc2c(s1)CN(CC2)C(=O)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C13H12N4OS2/c14-13-16-7-1-3-17(6-11(7)20-13)12(18)9-5-10-8(15-9)2-4-19-10/h2,4-5,15H,1,3,6H2,(H2,14,16)
• InChIKey: VDOVHWNSCYHCIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• IUPAC Traditional name: 5-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• Synonyms: 5-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.804407
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5916033
• LogD (pH = 7.4): 1.6154588
• Log P: 1.6172907
• Molar Refractivity: 79.2943 cm^3
• Polarizability: 30.348223 Å^3
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.52
• LOG S: -2.72
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 1