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

• ChemBase ID: 545119
• Molecular Formular: C15H20N8O
• Molecular Mass: 328.3723
• Monoisotopic Mass: 328.1760073
• SMILES: c12nc(cn1cccn2)C(NC(=O)Nc1nnn(c1)CCC)CC
• Canonical SMILES: CCCn1nnc(c1)NC(=O)NC(c1cn2c(n1)nccc2)CC
• InChI: InChI=1S/C15H20N8O/c1-3-7-23-10-13(20-21-23)19-15(24)18-11(4-2)12-9-22-8-5-6-16-14(22)17-12/h5-6,8-11H,3-4,7H2,1-2H3,(H2,18,19,24)
• InChIKey: HTPUJKDWTNEPSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.904398
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3521311
• LogD (pH = 7.4): 1.3529977
• Log P: 1.3531395
• Molar Refractivity: 103.1808 cm^3
• Polarizability: 33.13397 Å^3
• Polar Surface Area: 102.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.41
• LOG S: -1.95
• Polar Surface Area: 102.03 Å^2
• Rotatable Bonds: 6