3-{[(5,6-dimethylpyrimidin-4-yl)amino]methyl}-N-methylbenzamide

• ChemBase ID: 772108
• Molecular Formular: C15H18N4O
• Molecular Mass: 270.32962
• Monoisotopic Mass: 270.14806122
• SMILES: c1(c(ncnc1C)NCc1cc(C(=O)NC)ccc1)C
• Canonical SMILES: CNC(=O)c1cccc(c1)CNc1ncnc(c1C)C
• InChI: InChI=1S/C15H18N4O/c1-10-11(2)18-9-19-14(10)17-8-12-5-4-6-13(7-12)15(20)16-3/h4-7,9H,8H2,1-3H3,(H,16,20)(H,17,18,19)
• InChIKey: FIMLFVFMAUVZFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(5,6-dimethylpyrimidin-4-yl)amino]methyl}-N-methylbenzamide
• IUPAC Traditional name: 3-{[(5,6-dimethylpyrimidin-4-yl)amino]methyl}-N-methylbenzamide
• Synonyms: 3-{[(5,6-dimethylpyrimidin-4-yl)amino]methyl}-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.806419
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0349121
• LogD (pH = 7.4): 1.547522
• Log P: 1.5605521
• Molar Refractivity: 81.45 cm^3
• Polarizability: 29.307611 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.64
• LOG S: -2.27
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 4