4-(1-benzofuran-2-yl)-6-methylpyrimidin-2-amine

• ChemBase ID: 843112
• Molecular Formular: C13H11N3O
• Molecular Mass: 225.24594
• Monoisotopic Mass: 225.09021199
• SMILES: c1(oc2c(c1)cccc2)c1nc(nc(c1)C)N
• Canonical SMILES: Cc1nc(N)nc(c1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C13H11N3O/c1-8-6-10(16-13(14)15-8)12-7-9-4-2-3-5-11(9)17-12/h2-7H,1H3,(H2,14,15,16)
• InChIKey: PLDJRRYBVGIMJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-benzofuran-2-yl)-6-methylpyrimidin-2-amine
• IUPAC Traditional name: 4-(1-benzofuran-2-yl)-6-methylpyrimidin-2-amine
• Synonyms: 4-(1-benzofuran-2-yl)-6-methyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.451221
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1390436
• LogD (pH = 7.4): 2.1431139
• Log P: 2.1431658
• Molar Refractivity: 65.443 cm^3
• Polarizability: 26.836802 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.04
• LOG S: -3.44
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1