5-{[(6-methoxypyrimidin-4-yl)amino]methyl}-N-methylfuran-2-carboxamide

• ChemBase ID: 862194
• Molecular Formular: C12H14N4O3
• Molecular Mass: 262.26456
• Monoisotopic Mass: 262.10659033
• SMILES: c1(oc(cc1)CNc1ncnc(c1)OC)C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(o1)CNc1ncnc(c1)OC
• InChI: InChI=1S/C12H14N4O3/c1-13-12(17)9-4-3-8(19-9)6-14-10-5-11(18-2)16-7-15-10/h3-5,7H,6H2,1-2H3,(H,13,17)(H,14,15,16)
• InChIKey: NDDJHADIZNFQCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(6-methoxypyrimidin-4-yl)amino]methyl}-N-methylfuran-2-carboxamide
• IUPAC Traditional name: 5-{[(6-methoxypyrimidin-4-yl)amino]methyl}-N-methylfuran-2-carboxamide
• Synonyms: 5-{[(6-methoxypyrimidin-4-yl)amino]methyl}-N-methyl-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.805995
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.24917649
• LogD (pH = 7.4): 0.3316326
• Log P: 0.33279464
• Molar Refractivity: 70.8624 cm^3
• Polarizability: 25.26843 Å^3
• Polar Surface Area: 89.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.8
• LOG S: -1.79
• Polar Surface Area: 89.28 Å^2
• Rotatable Bonds: 5