N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1H-1,2,3-triazole-5-carboxamide

• ChemBase ID: 789030
• Molecular Formular: C11H14N6OS
• Molecular Mass: 278.33346
• Monoisotopic Mass: 278.0949801
• SMILES: c12=NCCCn1c(cs2)CCNC(=O)c1[nH]nnc1
• Canonical SMILES: O=C(c1cnn[nH]1)NCCc1csc2=NCCCn12
• InChI: InChI=1S/C11H14N6OS/c18-10(9-6-14-16-15-9)12-4-2-8-7-19-11-13-3-1-5-17(8)11/h6-7H,1-5H2,(H,12,18)(H,14,15,16)
• InChIKey: HYNVMYDUSGUIAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1H-1,2,3-triazole-5-carboxamide
• IUPAC Traditional name: N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-3H-1,2,3-triazole-4-carboxamide
• Synonyms: N-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-1H-1,2,3-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.087407
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1794202
• LogD (pH = 7.4): -1.9918463
• Log P: -1.8156894
• Molar Refractivity: 75.9983 cm^3
• Polarizability: 27.164259 Å^3
• Polar Surface Area: 86.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.48
• LOG S: -2.14
• Polar Surface Area: 86.27 Å^2
• Rotatable Bonds: 4