4-[6-(dimethylamino)pyrimidin-4-yl]benzamide

• ChemBase ID: 320714
• Molecular Formular: C13H14N4O
• Molecular Mass: 242.27646
• Monoisotopic Mass: 242.11676109
• SMILES: c1(cc(ncn1)c1ccc(C(=O)N)cc1)N(C)C
• Canonical SMILES: CN(c1ncnc(c1)c1ccc(cc1)C(=O)N)C
• InChI: InChI=1S/C13H14N4O/c1-17(2)12-7-11(15-8-16-12)9-3-5-10(6-4-9)13(14)18/h3-8H,1-2H3,(H2,14,18)
• InChIKey: RBIBACHESJDMJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[6-(dimethylamino)pyrimidin-4-yl]benzamide
• IUPAC Traditional name: 4-[6-(dimethylamino)pyrimidin-4-yl]benzamide
• Synonyms: 4-[6-(dimethylamino)pyrimidin-4-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.201432
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5748812
• LogD (pH = 7.4): 1.6351267
• Log P: 1.6359528
• Molar Refractivity: 71.307 cm^3
• Polarizability: 27.13875 Å^3
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.36
• LOG S: -2.13
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 3