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

• ChemBase ID: 400871
• Molecular Formular: C14H12N4OS3
• Molecular Mass: 348.46628
• Monoisotopic Mass: 348.01732402
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N1Cc2c(nc(s2)N)CC1
• Canonical SMILES: Nc1nc2c(s1)CN(CC2)C(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C14H12N4OS3/c15-14-17-8-3-4-18(6-11(8)22-14)13(19)9-7-21-12(16-9)10-2-1-5-20-10/h1-2,5,7H,3-4,6H2,(H2,15,17)
• InChIKey: YHYJVDNABQJBJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• IUPAC Traditional name: 5-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• Synonyms: 5-{[2-(2-thienyl)-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): 2.5328724
• LogD (pH = 7.4): 2.5582075
• Log P: 2.5585408
• Molar Refractivity: 98.2683 cm^3
• Polarizability: 33.299706 Å^3
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.11
• LOG S: -2.69
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 2