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

• ChemBase ID: 843241
• Molecular Formular: C13H14N8OS
• Molecular Mass: 330.36826
• Monoisotopic Mass: 330.10112811
• SMILES: c1(nnn(c1)CCN)C(=O)NCc1nc(sc1)c1ncccn1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C13H14N8OS/c14-2-5-21-7-10(19-20-21)12(22)17-6-9-8-23-13(18-9)11-15-3-1-4-16-11/h1,3-4,7-8H,2,5-6,14H2,(H,17,22)
• InChIKey: SDIBHUAXUYKYGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.505039
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.4612374
• LogD (pH = 7.4): -2.4902265
• Log P: -0.42352366
• Molar Refractivity: 116.2109 cm^3
• Polarizability: 31.40809 Å^3
• Polar Surface Area: 124.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.39
• LOG S: -1.73
• Polar Surface Area: 124.5 Å^2
• Rotatable Bonds: 6