5-{[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl}-N,N-dimethylfuran-2-carboxamide

• ChemBase ID: 553969
• Molecular Formular: C15H20N4O2
• Molecular Mass: 288.3449
• Monoisotopic Mass: 288.1586259
• SMILES: c1(C(=O)N(C)C)oc(cc1)CNc1nc(ncc1CC)C
• Canonical SMILES: CCc1cnc(nc1NCc1ccc(o1)C(=O)N(C)C)C
• InChI: InChI=1S/C15H20N4O2/c1-5-11-8-16-10(2)18-14(11)17-9-12-6-7-13(21-12)15(20)19(3)4/h6-8H,5,9H2,1-4H3,(H,16,17,18)
• InChIKey: KMJQQXOUIZUXIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl}-N,N-dimethylfuran-2-carboxamide
• IUPAC Traditional name: 5-{[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl}-N,N-dimethylfuran-2-carboxamide
• Synonyms: 5-{[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl}-N,N-dimethyl-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.128838
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.86361593
• LogD (pH = 7.4): 1.5409842
• Log P: 1.5636675
• Molar Refractivity: 83.249 cm^3
• Polarizability: 29.892702 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.11
• LOG S: -2.25
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5