1-(2-aminoethyl)-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 315180
• Molecular Formular: C14H16N8OS
• Molecular Mass: 344.39484
• Monoisotopic Mass: 344.11677817
• SMILES: c1(nnn(c1)CCN)C(=O)NCCc1nc(sc1)c1ncccn1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C14H16N8OS/c15-3-7-22-8-11(20-21-22)13(23)18-6-2-10-9-24-14(19-10)12-16-4-1-5-17-12/h1,4-5,8-9H,2-3,6-7,15H2,(H,18,23)
• InChIKey: XVANTRQKTAKLPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.728783
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.2704742
• LogD (pH = 7.4): -2.2995803
• Log P: -0.10689056
• Molar Refractivity: 120.9103 cm^3
• Polarizability: 33.234398 Å^3
• Polar Surface Area: 124.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.46
• LOG S: -1.77
• Polar Surface Area: 124.5 Å^2
• Rotatable Bonds: 7