3-(1-propyl-1H-1,2,3-triazol-4-yl)-1-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}urea

• ChemBase ID: 690777
• Molecular Formular: C15H18N8OS
• Molecular Mass: 358.42142
• Monoisotopic Mass: 358.13242824
• SMILES: c1(nnn(c1)CCC)NC(=O)NCCc1nc(sc1)c1ncccn1
• Canonical SMILES: CCCn1nnc(c1)NC(=O)NCCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C15H18N8OS/c1-2-8-23-9-12(21-22-23)20-15(24)18-7-4-11-10-25-14(19-11)13-16-5-3-6-17-13/h3,5-6,9-10H,2,4,7-8H2,1H3,(H2,18,20,24)
• InChIKey: NROOWLWJJXTJBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-propyl-1H-1,2,3-triazol-4-yl)-1-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}urea
• IUPAC Traditional name: 3-(1-propyl-1,2,3-triazol-4-yl)-1-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}urea
• Synonyms: N-(1-propyl-1H-1,2,3-triazol-4-yl)-N'-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.92491
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.0563
• LogD (pH = 7.4): 2.0561767
• Log P: 2.0563018
• Molar Refractivity: 127.3799 cm^3
• Polarizability: 34.88073 Å^3
• Polar Surface Area: 110.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.6
• LOG S: -2.33
• Polar Surface Area: 110.51 Å^2
• Rotatable Bonds: 7