N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase ID: 709431
• Molecular Formular: C13H16N4OS
• Molecular Mass: 276.35734
• Monoisotopic Mass: 276.10448215
• SMILES: n1c(CC(=O)NCc2nc(cc(n2)C)C)csc1C
• Canonical SMILES: O=C(Cc1csc(n1)C)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C13H16N4OS/c1-8-4-9(2)16-12(15-8)6-14-13(18)5-11-7-19-10(3)17-11/h4,7H,5-6H2,1-3H3,(H,14,18)
• InChIKey: IZZRAKHDNWEKQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC Traditional name: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• Synonyms: N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.5479965
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.90776885
• LogD (pH = 7.4): 0.90941733
• Log P: 0.90944123
• Molar Refractivity: 73.3322 cm^3
• Polarizability: 27.96253 Å^3
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.1
• LOG S: -3.67
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 4