2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-(2,1,3-benzoxadiazol-5-ylmethyl)acetamide

• ChemBase ID: 726730
• Molecular Formular: C15H16N6O2
• Molecular Mass: 312.32654
• Monoisotopic Mass: 312.13347378
• SMILES: c12c(non1)ccc(c2)CNC(=O)Cc1c(nc(nc1C)N)C
• Canonical SMILES: O=C(Cc1c(C)nc(nc1C)N)NCc1ccc2c(c1)non2
• InChI: InChI=1S/C15H16N6O2/c1-8-11(9(2)19-15(16)18-8)6-14(22)17-7-10-3-4-12-13(5-10)21-23-20-12/h3-5H,6-7H2,1-2H3,(H,17,22)(H2,16,18,19)
• InChIKey: FTBHGPKFAZSVFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-(2,1,3-benzoxadiazol-5-ylmethyl)acetamide
• IUPAC Traditional name: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-(2,1,3-benzoxadiazol-5-ylmethyl)acetamide
• Synonyms: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-(2,1,3-benzoxadiazol-5-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.811787
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.12014074
• LogD (pH = 7.4): 0.28866535
• Log P: 0.2913134
• Molar Refractivity: 85.2676 cm^3
• Polarizability: 32.189728 Å^3
• Polar Surface Area: 119.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.31
• LOG S: -3.05
• Polar Surface Area: 119.82 Å^2
• Rotatable Bonds: 4