4-(4-methylpyrimidin-2-yl)benzamide

• ChemBase ID: 715086
• Molecular Formular: C12H11N3O
• Molecular Mass: 213.23524
• Monoisotopic Mass: 213.09021199
• SMILES: c1(nc(ccn1)C)c1ccc(C(=O)N)cc1
• Canonical SMILES: Cc1ccnc(n1)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C12H11N3O/c1-8-6-7-14-12(15-8)10-4-2-9(3-5-10)11(13)16/h2-7H,1H3,(H2,13,16)
• InChIKey: XFYINYIJJRPPRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylpyrimidin-2-yl)benzamide
• IUPAC Traditional name: 4-(4-methylpyrimidin-2-yl)benzamide
• Synonyms: 4-(4-methylpyrimidin-2-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.989986
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3759787
• LogD (pH = 7.4): 1.3764566
• Log P: 1.3764628
• Molar Refractivity: 71.8033 cm^3
• Polarizability: 23.407576 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.95
• LOG S: -1.57
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 2