1-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-3-(1-propyl-1H-1,2,3-triazol-4-yl)urea

• ChemBase ID: 494958
• Molecular Formular: C14H21N7O2
• Molecular Mass: 319.36224
• Monoisotopic Mass: 319.17567295
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)Nc1nnn(c1)CCC
• Canonical SMILES: CCCn1nnc(c1)NC(=O)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C14H21N7O2/c1-4-6-20-9-12(18-19-20)17-13(22)15-5-7-21-11(3)8-10(2)16-14(21)23/h8-9H,4-7H2,1-3H3,(H2,15,17,22)
• InChIKey: JFIWGIJXMHXWGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-3-(1-propyl-1H-1,2,3-triazol-4-yl)urea
• IUPAC Traditional name: 1-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-3-(1-propyl-1,2,3-triazol-4-yl)urea
• Synonyms: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-N'-(1-propyl-1H-1,2,3-triazol-4-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.922993
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.48574948
• LogD (pH = 7.4): 0.48562756
• Log P: 0.4857513
• Molar Refractivity: 99.643 cm^3
• Polarizability: 31.669863 Å^3
• Polar Surface Area: 104.51 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: -0.76
• LOG S: -2.19
• Polar Surface Area: 106.73 Å^2
• Rotatable Bonds: 6